CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-311.943688
Energy at 298.15K	-311.958992
HF Energy	-311.943688
Nuclear repulsion energy	313.151107

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	3017	43.74
2	A₁	2974	2947	61.10
3	A₁	2965	2938	10.37
4	A₁	2872	2846	102.39
5	A₁	1483	1469	2.84
6	A₁	1460	1446	7.43
7	A₁	1446	1433	0.02
8	A₁	1401	1389	0.54
9	A₁	1362	1350	2.76
10	A₁	1292	1280	1.20
11	A₁	1140	1129	1.38
12	A₁	1041	1032	5.56
13	A₁	974	965	19.39
14	A₁	899	891	8.95
15	A₁	419	415	0.38
16	A₁	311	308	0.25
17	A₁	100	99	0.12
18	A₂	3034	3007	0.00
19	A₂	3007	2979	0.00
20	A₂	2892	2866	0.00
21	A₂	1451	1438	0.00
22	A₂	1272	1260	0.00
23	A₂	1223	1211	0.00
24	A₂	1136	1126	0.00
25	A₂	870	862	0.00
26	A₂	748	741	0.00
27	A₂	225	223	0.00
28	A₂	135	133	0.00
29	A₂	75	74	0.00
30	B₁	3035	3007	120.44
31	B₁	3007	2979	7.81
32	B₁	2887	2861	124.88
33	B₁	1451	1438	16.92
34	B₁	1274	1262	0.86
35	B₁	1229	1217	3.24
36	B₁	1159	1148	4.10
37	B₁	882	874	3.59
38	B₁	750	743	4.58
39	B₁	226	224	0.17
40	B₁	150	148	4.61
41	B₁	55	55	0.22
42	B₂	3045	3017	21.89
43	B₂	2974	2947	6.83
44	B₂	2965	2938	36.78
45	B₂	2860	2834	17.55
46	B₂	1467	1454	9.62
47	B₂	1455	1442	0.04
48	B₂	1444	1431	2.91
49	B₂	1362	1350	8.67
50	B₂	1353	1341	26.25
51	B₂	1278	1267	7.90
52	B₂	1111	1101	248.12
53	B₂	1094	1084	2.27
54	B₂	1033	1024	0.11
55	B₂	877	869	2.22
56	B₂	501	496	5.38
57	B₂	242	240	0.65

Unscaled Zero Point Vibrational Energy (zpe) 41206.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 40831.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G**

A	B	C
0.44900	0.02631	0.02557

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.394
C2	0.000	1.184	-0.395
C3	0.000	-1.184	-0.395
C4	0.000	2.392	0.533
C5	0.000	-2.392	0.533
C6	0.000	3.719	-0.230
C7	0.000	-3.719	-0.230
H8	0.894	1.205	-1.056
H9	-0.894	1.205	-1.056
H10	-0.894	-1.205	-1.056
H11	0.894	-1.205	-1.056
H12	0.884	2.325	1.189
H13	-0.884	2.325	1.189
H14	-0.884	-2.325	1.189
H15	0.884	-2.325	1.189
H16	0.000	4.575	0.461
H17	-0.889	3.813	-0.875
H18	0.889	3.813	-0.875
H19	0.000	-4.575	0.461
H20	0.889	-3.813	-0.875
H21	-0.889	-3.813	-0.875

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4224	1.4224	2.3957	2.3957	3.7710	3.7710	2.0868	2.0868	2.0868	2.0868	2.6113	2.6113	2.6113	2.6113	4.5752	4.1159	4.1159	4.5752	4.1159	4.1159
C2	1.4224		2.3675	1.5233	3.6939	2.5406	4.9054	1.1122	1.1122	2.6352	2.6352	2.1430	2.1430	3.9498	3.9498	3.4973	2.8169	2.8169	5.8217	5.0981	5.0981
C3	1.4224	2.3675		3.6939	1.5233	4.9054	2.5406	2.6352	2.6352	1.1122	1.1122	3.9498	3.9498	2.1430	2.1430	5.8217	5.0981	5.0981	3.4973	2.8169	2.8169
C4	2.3957	1.5233	3.6939		4.7833	1.5312	6.1581	2.1754	2.1754	4.0329	4.0329	1.1027	1.1027	4.8433	4.8433	2.1843	2.1894	2.1894	6.9668	6.4244	6.4244
C5	2.3957	3.6939	1.5233	4.7833		6.1581	1.5312	4.0329	4.0329	2.1754	2.1754	4.8433	4.8433	1.1027	1.1027	6.9668	6.4244	6.4244	2.1843	2.1894	2.1894
C6	3.7710	2.5406	4.9054	1.5312	6.1581		7.4379	2.7927	2.7927	5.0726	5.0726	2.1770	2.1770	6.2709	6.2709	1.1001	1.1021	1.1021	8.3224	7.6118	7.6118
C7	3.7710	4.9054	2.5406	6.1581	1.5312	7.4379		5.0726	5.0726	2.7927	2.7927	6.2709	6.2709	2.1770	2.1770	8.3224	7.6118	7.6118	1.1001	1.1021	1.1021
H8	2.0868	1.1122	2.6352	2.1754	4.0329	2.7927	5.0726		1.7878	3.0014	2.4108	2.5090	3.0750	4.5459	4.1839	3.8018	3.1643	2.6142	6.0424	5.0220	5.3291
H9	2.0868	1.1122	2.6352	2.1754	4.0329	2.7927	5.0726	1.7878		2.4108	3.0014	3.0750	2.5090	4.1839	4.5459	3.8018	2.6142	3.1643	6.0424	5.3291	5.0220
H10	2.0868	2.6352	1.1122	4.0329	2.1754	5.0726	2.7927	3.0014	2.4108		1.7878	4.5459	4.1839	2.5090	3.0750	6.0424	5.0220	5.3291	3.8018	3.1643	2.6142
H11	2.0868	2.6352	1.1122	4.0329	2.1754	5.0726	2.7927	2.4108	3.0014	1.7878		4.1839	4.5459	3.0750	2.5090	6.0424	5.3291	5.0220	3.8018	2.6142	3.1643
H12	2.6113	2.1430	3.9498	1.1027	4.8433	2.1770	6.2709	2.5090	3.0750	4.5459	4.1839		1.7676	4.9744	4.6498	2.5245	3.1012	2.5446	6.9940	6.4758	6.7141
H13	2.6113	2.1430	3.9498	1.1027	4.8433	2.1770	6.2709	3.0750	2.5090	4.1839	4.5459	1.7676		4.6498	4.9744	2.5245	2.5446	3.1012	6.9940	6.7141	6.4758
H14	2.6113	3.9498	2.1430	4.8433	1.1027	6.2709	2.1770	4.5459	4.1839	2.5090	3.0750	4.9744	4.6498		1.7676	6.9940	6.4758	6.7141	2.5245	3.1012	2.5446
H15	2.6113	3.9498	2.1430	4.8433	1.1027	6.2709	2.1770	4.1839	4.5459	3.0750	2.5090	4.6498	4.9744	1.7676		6.9940	6.7141	6.4758	2.5245	2.5446	3.1012
H16	4.5752	3.4973	5.8217	2.1843	6.9668	1.1001	8.3224	3.8018	3.8018	6.0424	6.0424	2.5245	2.5245	6.9940	6.9940		1.7760	1.7760	9.1495	8.5401	8.5401
H17	4.1159	2.8169	5.0981	2.1894	6.4244	1.1021	7.6118	3.1643	2.6142	5.0220	5.3291	3.1012	2.5446	6.4758	6.7141	1.7760		1.7781	8.5401	7.8310	7.6265
H18	4.1159	2.8169	5.0981	2.1894	6.4244	1.1021	7.6118	2.6142	3.1643	5.3291	5.0220	2.5446	3.1012	6.7141	6.4758	1.7760	1.7781		8.5401	7.6265	7.8310
H19	4.5752	5.8217	3.4973	6.9668	2.1843	8.3224	1.1001	6.0424	6.0424	3.8018	3.8018	6.9940	6.9940	2.5245	2.5245	9.1495	8.5401	8.5401		1.7760	1.7760
H20	4.1159	5.0981	2.8169	6.4244	2.1894	7.6118	1.1021	5.0220	5.3291	3.1643	2.6142	6.4758	6.7141	3.1012	2.5446	8.5401	7.8310	7.6265	1.7760		1.7781
H21	4.1159	5.0981	2.8169	6.4244	2.1894	7.6118	1.1021	5.3291	5.0220	2.6142	3.1643	6.7141	6.4758	2.5446	3.1012	8.5401	7.6265	7.8310	1.7760	1.7781

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.791	O1	C2	H8	110.240
O1	C2	H9	110.240	O1	C3	C5	108.791
O1	C3	H10	110.240	O1	C3	H11	110.240
C2	O1	C3	112.651	C2	C4	C6	112.561
C2	C4	H12	108.327	C2	C4	H13	108.327
C3	C5	C7	112.561	C3	C5	H14	108.327
C3	C5	H15	108.327	C4	C2	H8	110.294
C4	C2	H9	110.294	C4	C6	H16	111.166
C4	C6	H17	111.451	C4	C6	H18	111.451
C5	C3	H10	110.294	C5	C3	H11	110.294
C5	C7	H19	111.166	C5	C7	H20	111.451
C5	C7	H21	111.451	C6	C4	H12	110.432
C6	C4	H13	110.432	C7	C5	H14	110.432
C7	C5	H15	110.432	H8	C2	H9	106.976
H10	C3	H11	106.976	H12	C4	H13	106.547
H14	C5	H15	106.547	H16	C6	H17	107.510
H16	C6	H18	107.510	H17	C6	H18	107.547
H19	C7	H20	107.510	H19	C7	H21	107.510
H20	C7	H21	107.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.329
2	C	-0.021
3	C	-0.021
4	C	-0.284
5	C	-0.284
6	C	-0.349
7	C	-0.349
8	H	0.096
9	H	0.096
10	H	0.096
11	H	0.096
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.126
17	H	0.119
18	H	0.119
19	H	0.126
20	H	0.119
21	H	0.119

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.852	0.852
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.607	0.000	0.000
y	0.000	-44.275	0.000
z	0.000	0.000	-47.841

Traceless
	x	y	z
x	-0.549	0.000	0.000
y	0.000	2.949	0.000
z	0.000	0.000	-2.400

Polar
3z²-r²	-4.799
x²-y²	-2.332
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.080	0.000	0.000
y	0.000	14.829	0.000
z	0.000	0.000	10.607

<r²> (average value of r²) Å²

<r²>	438.002
(<r²>)^1/2	20.928

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-311.944829
Energy at 298.15K	-311.960353
HF Energy	-311.944829
Nuclear repulsion energy	323.529800

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3030	5.15
2	A	3037	3010	60.24
3	A	3002	2975	12.86
4	A	2969	2942	8.13
5	A	2967	2940	1.38
6	A	2901	2875	14.51
7	A	2873	2847	101.58
8	A	1477	1463	4.36
9	A	1463	1449	4.64
10	A	1446	1433	6.92
11	A	1426	1413	1.22
12	A	1395	1382	3.29
13	A	1358	1345	2.66
14	A	1328	1316	0.10
15	A	1273	1261	2.59
16	A	1225	1214	0.11
17	A	1140	1130	4.39
18	A	1105	1095	8.04
19	A	1057	1047	8.52
20	A	924	916	6.70
21	A	895	886	9.18
22	A	881	873	0.02
23	A	729	723	0.41
24	A	468	464	0.21
25	A	325	322	0.28
26	A	260	257	0.56
27	A	165	163	0.03
28	A	110	109	0.01
29	A	44	44	0.00
30	B	3058	3030	51.11
31	B	3037	3010	26.26
32	B	3002	2975	27.61
33	B	2969	2942	71.12
34	B	2967	2940	48.34
35	B	2896	2870	113.45
36	B	2862	2836	22.73
37	B	1461	1448	8.13
38	B	1456	1443	5.03
39	B	1444	1431	11.70
40	B	1426	1413	6.28
41	B	1360	1348	17.09
42	B	1342	1329	20.24
43	B	1323	1311	17.11
44	B	1263	1252	2.50
45	B	1231	1220	6.36
46	B	1142	1131	6.12
47	B	1114	1104	156.82
48	B	1076	1066	26.75
49	B	998	989	53.20
50	B	905	897	0.83
51	B	863	855	0.52
52	B	763	756	2.99
53	B	486	481	1.34
54	B	316	314	0.52
55	B	213	212	2.53
56	B	165	164	3.58
57	B	73	73	1.23

Unscaled Zero Point Vibrational Energy (zpe) 41256.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 40881.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G**

A	B	C
0.17830	0.03668	0.03499

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.102
C2	0.029	1.185	0.891
C3	-0.029	-1.185	0.891
C4	0.000	2.394	-0.036
C5	0.000	-2.394	-0.036
C6	-1.278	2.481	-0.876
C7	1.278	-2.481	-0.876
H8	-0.846	1.206	1.578
H9	0.943	1.199	1.522
H10	0.846	-1.206	1.578
H11	-0.943	-1.199	1.522
H12	0.884	2.347	-0.694
H13	0.116	3.300	0.584
H14	-0.884	-2.347	-0.694
H15	-0.116	-3.300	0.584
H16	-1.253	3.347	-1.555
H17	-1.403	1.573	-1.481
H18	-2.168	2.583	-0.234
H19	1.253	-3.347	-1.555
H20	1.403	-1.573	-1.481
H21	2.168	-2.583	-0.234

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4237	1.4237	2.3982	2.3982	2.9574	2.9574	2.0850	2.0840	2.0850	2.0840	2.6313	3.3374	2.6313	3.3374	3.9395	2.6357	3.3887	3.9395	2.6357	3.3887
C2	1.4237		2.3702	1.5239	3.6971	2.5514	4.2570	1.1126	1.1107	2.6179	2.6505	2.1436	2.1396	3.9774	4.4980	3.5074	2.7977	2.8365	5.2934	3.8881	4.4760
C3	1.4237	2.3702		3.6971	1.5239	4.2570	2.5514	2.6179	2.6505	1.1126	1.1107	3.9774	4.4980	2.1436	2.1396	5.2934	3.8881	4.4760	3.5074	2.7977	2.8365
C4	2.3982	1.5239	3.6971		4.7884	1.5316	5.1098	2.1754	2.1781	4.0345	4.0283	1.1034	1.1038	4.8676	5.7294	2.1878	2.1753	2.1852	6.0698	4.4488	5.4322
C5	2.3982	3.6971	1.5239	4.7884		5.1098	1.5316	4.0345	4.0283	2.1754	2.1781	4.8676	5.7294	1.1034	1.1038	6.0698	4.4488	5.4322	2.1878	2.1753	2.1852
C6	2.9574	2.5514	4.2570	1.5316	5.1098		5.5821	2.7988	3.5107	4.9117	4.4055	2.1734	2.1778	4.8478	6.0754	1.1006	1.0993	1.1025	6.3906	4.8975	6.1588
C7	2.9574	4.2570	2.5514	5.1098	1.5316	5.5821		4.9117	4.4055	2.7988	3.5107	4.8478	6.0754	2.1734	2.1778	6.3906	4.8975	6.1588	1.1006	1.0993	1.1025
H8	2.0850	1.1126	2.6179	2.1754	4.0345	2.7988	4.9117		1.7900	2.9459	2.4072	3.0755	2.5104	4.2171	4.6717	3.8164	3.1307	2.6314	5.9117	4.7045	5.1689
H9	2.0840	1.1107	2.6505	2.1781	4.0283	3.5107	4.4055	1.7900		2.4072	3.0506	2.4967	2.4454	4.5633	4.7166	4.3479	3.8289	3.8307	5.4984	4.1126	4.3457
H10	2.0850	2.6179	1.1126	4.0345	2.1754	4.9117	2.7988	2.9459	2.4072		1.7900	4.2171	4.6717	3.0755	2.5104	5.9117	4.7045	5.1689	3.8164	3.1307	2.6314
H11	2.0840	2.6505	1.1107	4.0283	2.1781	4.4055	3.5107	2.4072	3.0506	1.7900		4.5633	4.7166	2.4967	2.4454	5.4984	4.1126	4.3457	4.3479	3.8289	3.8307
H12	2.6313	2.1436	3.9774	1.1034	4.8676	2.1734	4.8478	3.0755	2.4967	4.2171	4.5633		1.7699	5.0158	5.8759	2.5117	2.5392	3.0957	5.7707	4.0312	5.1149
H13	3.3374	2.1396	4.4980	1.1038	5.7294	2.1778	6.0754	2.5104	2.4454	4.6717	4.7166	1.7699		5.8759	6.6049	2.5396	3.0912	2.5298	7.0752	5.4466	6.2841
H14	2.6313	3.9774	2.1436	4.8676	1.1034	4.8478	2.1734	4.2171	4.5633	3.0755	2.4967	5.0158	5.8759		1.7699	5.7707	4.0312	5.1149	2.5117	2.5392	3.0957
H15	3.3374	4.4980	2.1396	5.7294	1.1038	6.0754	2.1778	4.6717	4.7166	2.5104	2.4454	5.8759	6.6049	1.7699		7.0752	5.4466	6.2841	2.5396	3.0912	2.5298
H16	3.9395	3.5074	5.2934	2.1878	6.0698	1.1006	6.3906	3.8164	4.3479	5.9117	5.4984	2.5117	2.5396	5.7707	7.0752		1.7825	1.7797	7.1483	5.5913	6.9724
H17	2.6357	2.7977	3.8881	2.1753	4.4488	1.0993	4.8975	3.1307	3.8289	4.7045	4.1126	2.5392	3.0912	4.0312	5.4466	1.7825		1.7785	5.5913	4.2143	5.6189
H18	3.3887	2.8365	4.4760	2.1852	5.4322	1.1025	6.1588	2.6314	3.8307	5.1689	4.3457	3.0957	2.5298	5.1149	6.2841	1.7797	1.7785		6.9724	5.6189	6.7441
H19	3.9395	5.2934	3.5074	6.0698	2.1878	6.3906	1.1006	5.9117	5.4984	3.8164	4.3479	5.7707	7.0752	2.5117	2.5396	7.1483	5.5913	6.9724		1.7825	1.7797
H20	2.6357	3.8881	2.7977	4.4488	2.1753	4.8975	1.0993	4.7045	4.1126	3.1307	3.8289	4.0312	5.4466	2.5392	3.0912	5.5913	4.2143	5.6189	1.7825		1.7785
H21	3.3887	4.4760	2.8365	5.4322	2.1852	6.1588	1.1025	5.1689	4.3457	2.6314	3.8307	5.1149	6.2841	3.0957	2.5298	6.9724	5.6189	6.7441	1.7797	1.7785

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.848	O1	C2	H8	109.974
O1	C2	H9	110.014	O1	C3	C5	108.848
O1	C3	H10	109.974	O1	C3	H11	110.014
C2	O1	C3	112.693	C2	C4	C6	113.239
C2	C4	H12	108.288	C2	C4	H13	107.957
C3	C5	C7	113.239	C3	C5	H14	108.288
C3	C5	H15	107.957	C4	C2	H8	110.217
C4	C2	H9	110.542	C4	C6	H16	111.387
C4	C6	H17	110.476	C4	C6	H18	111.070
C5	C3	H10	110.217	C5	C3	H11	110.542
C5	C7	H19	111.387	C5	C7	H20	110.476
C5	C7	H21	111.070	C6	C4	H12	110.083
C6	C4	H13	110.403	C7	C5	H14	110.083
C7	C5	H15	110.403	H8	C2	H9	107.237
H10	C3	H11	107.237	H12	C4	H13	106.622
H14	C5	H15	106.622	H16	C6	H17	108.248
H16	C6	H18	107.767	H17	C6	H18	107.754
H19	C7	H20	108.248	H19	C7	H21	107.767
H20	C7	H21	107.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.327
2	C	-0.037
3	C	-0.037
4	C	-0.283
5	C	-0.283
6	C	-0.338
7	C	-0.338
8	H	0.097
9	H	0.106
10	H	0.097
11	H	0.106
12	H	0.132
13	H	0.120
14	H	0.132
15	H	0.120
16	H	0.119
17	H	0.135
18	H	0.112
19	H	0.119
20	H	0.135
21	H	0.112

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.939	0.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.534	0.382	0.000
y	0.382	-44.536	0.000
z	0.000	0.000	-46.532

Traceless
	x	y	z
x	-2.001	0.382	0.000
y	0.382	2.497	0.000
z	0.000	0.000	-0.497

Polar
3z²-r²	-0.993
x²-y²	-2.999
xy	0.382
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.833	-0.581	0.000
y	-0.581	13.295	0.000
z	0.000	0.000	11.017

<r²> (average value of r²) Å²

<r²>	347.951
(<r²>)^1/2	18.653

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)