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/cc-pVDZ

	hartrees
Energy at 0K	-311.868215
Energy at 298.15K	-311.883528
HF Energy	-311.868215
Nuclear repulsion energy	312.789842

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3038	34.83
2	A₁	2974	2957	51.84
3	A₁	2967	2950	15.31
4	A₁	2864	2847	100.54
5	A₁	1459	1451	1.26
6	A₁	1433	1425	5.59
7	A₁	1418	1410	0.07
8	A₁	1390	1382	0.88
9	A₁	1347	1339	0.72
10	A₁	1276	1269	2.23
11	A₁	1138	1132	1.69
12	A₁	1050	1044	5.72
13	A₁	987	981	18.20
14	A₁	897	892	9.11
15	A₁	421	418	0.33
16	A₁	312	310	0.17
17	A₁	100	99	0.12
18	A₂	3043	3026	0.00
19	A₂	3013	2996	0.00
20	A₂	2887	2870	0.00
21	A₂	1421	1413	0.00
22	A₂	1258	1251	0.00
23	A₂	1207	1200	0.00
24	A₂	1124	1117	0.00
25	A₂	862	857	0.00
26	A₂	748	743	0.00
27	A₂	233	232	0.00
28	A₂	135	134	0.00
29	A₂	75	75	0.00
30	B₁	3044	3026	95.18
31	B₁	3014	2996	14.44
32	B₁	2881	2864	131.46
33	B₁	1421	1413	13.32
34	B₁	1258	1251	0.63
35	B₁	1212	1205	3.47
36	B₁	1148	1141	3.78
37	B₁	873	868	3.69
38	B₁	749	744	5.12
39	B₁	234	233	0.14
40	B₁	153	152	3.93
41	B₁	55	54	0.20
42	B₂	3056	3038	18.30
43	B₂	2974	2957	2.61
44	B₂	2966	2949	39.87
45	B₂	2851	2834	18.35
46	B₂	1440	1432	9.61
47	B₂	1429	1421	0.01
48	B₂	1417	1408	2.23
49	B₂	1347	1339	0.76
50	B₂	1341	1333	32.54
51	B₂	1261	1254	19.72
52	B₂	1130	1123	250.31
53	B₂	1091	1085	1.31
54	B₂	1043	1037	0.22
55	B₂	878	873	1.26
56	B₂	501	498	4.89
57	B₂	241	240	0.52

Unscaled Zero Point Vibrational Energy (zpe) 41050.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 40812.2 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/cc-pVDZ

A	B	C
0.44578	0.02632	0.02559

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.394
C2	0.000	1.181	-0.394
C3	0.000	-1.181	-0.394
C4	0.000	2.391	0.533
C5	0.000	-2.391	0.533
C6	0.000	3.717	-0.230
C7	0.000	-3.717	-0.230
H8	0.898	1.205	-1.065
H9	-0.898	1.205	-1.065
H10	-0.898	-1.205	-1.065
H11	0.898	-1.205	-1.065
H12	0.889	2.323	1.196
H13	-0.889	2.323	1.196
H14	-0.889	-2.323	1.196
H15	0.889	-2.323	1.196
H16	0.000	4.580	0.464
H17	-0.895	3.813	-0.880
H18	0.895	3.813	-0.880
H19	0.000	-4.580	0.464
H20	0.895	-3.813	-0.880
H21	-0.895	-3.813	-0.880

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		1.4199	1.4199	2.3947	2.3947	3.7686	3.7686	2.0944	2.0944	2.0944	2.0944	2.6139	2.6139	2.6139	2.6139	4.5810	4.1186	4.1186	4.5810	4.1186	4.1186
C2	1.4199		2.3627	1.5238	3.6903	2.5407	4.9008	1.1212	1.1212	2.6365	2.6365	2.1502	2.1502	3.9500	3.9500	3.5058	2.8218	2.8218	5.8254	5.0971	5.0971
C3	1.4199	2.3627		3.6903	1.5238	4.9008	2.5407	2.6365	2.6365	1.1212	1.1212	3.9500	3.9500	2.1502	2.1502	5.8254	5.0971	5.0971	3.5058	2.8218	2.8218
C4	2.3947	1.5238	3.6903		4.7812	1.5299	6.1548	2.1832	2.1832	4.0360	4.0360	1.1111	1.1111	4.8427	4.8427	2.1909	2.1958	2.1958	6.9714	6.4252	6.4252
C5	2.3947	3.6903	1.5238	4.7812		6.1548	1.5299	4.0360	4.0360	2.1832	2.1832	4.8427	4.8427	1.1111	1.1111	6.9714	6.4252	6.4252	2.1909	2.1958	2.1958
C6	3.7686	2.5407	4.9008	1.5299	6.1548		7.4335	2.7951	2.7951	5.0723	5.0723	2.1829	2.1829	6.2695	6.2695	1.1080	1.1104	1.1104	8.3262	7.6106	7.6106
C7	3.7686	4.9008	2.5407	6.1548	1.5299	7.4335		5.0723	5.0723	2.7951	2.7951	6.2695	6.2695	2.1829	2.1829	8.3262	7.6106	7.6106	1.1080	1.1104	1.1104
H8	2.0944	1.1212	2.6365	2.1832	4.0360	2.7951	5.0723		1.7955	3.0054	2.4100	2.5228	3.0915	4.5559	4.1909	3.8130	3.1700	2.6146	6.0512	5.0215	5.3318
H9	2.0944	1.1212	2.6365	2.1832	4.0360	2.7951	5.0723	1.7955		2.4100	3.0054	3.0915	2.5228	4.1909	4.5559	3.8130	2.6146	3.1700	6.0512	5.3318	5.0215
H10	2.0944	2.6365	1.1212	4.0360	2.1832	5.0723	2.7951	3.0054	2.4100		1.7955	4.5559	4.1909	2.5228	3.0915	6.0512	5.0215	5.3318	3.8130	3.1700	2.6146
H11	2.0944	2.6365	1.1212	4.0360	2.1832	5.0723	2.7951	2.4100	3.0054	1.7955		4.1909	4.5559	3.0915	2.5228	6.0512	5.3318	5.0215	3.8130	2.6146	3.1700
H12	2.6139	2.1502	3.9500	1.1111	4.8427	2.1829	6.2695	2.5228	3.0915	4.5559	4.1909		1.7782	4.9754	4.6468	2.5338	3.1165	2.5555	6.9992	6.4782	6.7193
H13	2.6139	2.1502	3.9500	1.1111	4.8427	2.1829	6.2695	3.0915	2.5228	4.1909	4.5559	1.7782		4.6468	4.9754	2.5338	2.5555	3.1165	6.9992	6.7193	6.4782
H14	2.6139	3.9500	2.1502	4.8427	1.1111	6.2695	2.1829	4.5559	4.1909	2.5228	3.0915	4.9754	4.6468		1.7782	6.9992	6.4782	6.7193	2.5338	3.1165	2.5555
H15	2.6139	3.9500	2.1502	4.8427	1.1111	6.2695	2.1829	4.1909	4.5559	3.0915	2.5228	4.6468	4.9754	1.7782		6.9992	6.7193	6.4782	2.5338	2.5555	3.1165
H16	4.5810	3.5058	5.8254	2.1909	6.9714	1.1080	8.3262	3.8130	3.8130	6.0512	6.0512	2.5338	2.5338	6.9992	6.9992		1.7881	1.7881	9.1609	8.5475	8.5475
H17	4.1186	2.8218	5.0971	2.1958	6.4252	1.1104	7.6106	3.1700	2.6146	5.0215	5.3318	3.1165	2.5555	6.4782	6.7193	1.7881		1.7893	8.5475	7.8332	7.6261
H18	4.1186	2.8218	5.0971	2.1958	6.4252	1.1104	7.6106	2.6146	3.1700	5.3318	5.0215	2.5555	3.1165	6.7193	6.4782	1.7881	1.7893		8.5475	7.6261	7.8332
H19	4.5810	5.8254	3.5058	6.9714	2.1909	8.3262	1.1080	6.0512	6.0512	3.8130	3.8130	6.9992	6.9992	2.5338	2.5338	9.1609	8.5475	8.5475		1.7881	1.7881
H20	4.1186	5.0971	2.8218	6.4252	2.1958	7.6106	1.1104	5.0215	5.3318	3.1700	2.6146	6.4782	6.7193	3.1165	2.5555	8.5475	7.8332	7.6261	1.7881		1.7893
H21	4.1186	5.0971	2.8218	6.4252	2.1958	7.6106	1.1104	5.3318	5.0215	2.6146	3.1700	6.7193	6.4782	2.5555	3.1165	8.5475	7.6261	7.8332	1.7881	1.7893

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	108.827	O1	C2	H8	110.467
O1	C2	H9	110.467	O1	C3	C5	108.827
O1	C3	H10	110.467	O1	C3	H11	110.467
C2	O1	C3	112.613	C2	C4	C6	112.612
C2	C4	H12	108.366	C2	C4	H13	108.366
C3	C5	C7	112.612	C3	C5	H14	108.366
C3	C5	H15	108.366	C4	C2	H8	110.335
C4	C2	H9	110.335	C4	C6	H16	111.306
C4	C6	H17	111.551	C4	C6	H18	111.551
C5	C3	H10	110.335	C5	C3	H11	110.335
C5	C7	H19	111.306	C5	C7	H20	111.551
C5	C7	H21	111.551	C6	C4	H12	110.484
C6	C4	H13	110.484	C7	C5	H14	110.484
C7	C5	H15	110.484	H8	C2	H9	106.400
H10	C3	H11	106.400	H12	C4	H13	106.297
H14	C5	H15	106.297	H16	C6	H17	107.423
H16	C6	H18	107.423	H17	C6	H18	107.356
H19	C7	H20	107.423	H19	C7	H21	107.423
H20	C7	H21	107.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.285
2	C	0.116
3	C	0.116
4	C	-0.072
5	C	-0.072
6	C	-0.070
7	C	-0.070
8	H	0.006
9	H	0.006
10	H	0.006
11	H	0.006
12	H	0.029
13	H	0.029
14	H	0.029
15	H	0.029
16	H	0.032
17	H	0.033
18	H	0.033
19	H	0.032
20	H	0.033
21	H	0.033

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	-0.739	0.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.348	0.000	0.000
y	0.000	-43.897	0.000
z	0.000	0.000	-47.317

Traceless
	x	y	z
x	-0.741	0.000	0.000
y	0.000	2.936	0.000
z	0.000	0.000	-2.195

Polar
3z²-r²	-4.389
x²-y²	-2.451
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	9.823	0.000	0.000
y	0.000	14.507	0.000
z	0.000	0.000	10.297

<r²> (average value of r²) Å²

<r²>	437.782
(<r²>)^1/2	20.923

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-311.869673
Energy at 298.15K	-311.885201
HF Energy	-311.869673
Nuclear repulsion energy	323.254319

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3051	1.90
2	A	3049	3031	50.66
3	A	3011	2993	14.15
4	A	2971	2954	3.81
5	A	2970	2953	4.85
6	A	2900	2883	11.00
7	A	2869	2852	100.20
8	A	1452	1443	2.94
9	A	1434	1426	3.53
10	A	1415	1407	6.67
11	A	1399	1391	1.95
12	A	1382	1374	2.51
13	A	1345	1337	2.74
14	A	1313	1305	0.82
15	A	1263	1255	2.57
16	A	1209	1202	0.36
17	A	1131	1125	5.59
18	A	1099	1093	7.11
19	A	1065	1059	9.12
20	A	925	919	6.54
21	A	893	888	6.72
22	A	884	879	1.34
23	A	730	725	0.34
24	A	469	466	0.18
25	A	327	325	0.32
26	A	264	263	0.67
27	A	166	165	0.02
28	A	111	111	0.00
29	A	44	44	0.00
30	B	3069	3051	42.16
31	B	3049	3031	18.72
32	B	3011	2993	24.22
33	B	2971	2954	40.19
34	B	2970	2953	75.25
35	B	2894	2877	118.33
36	B	2856	2840	21.59
37	B	1433	1424	4.02
38	B	1428	1420	8.49
39	B	1414	1406	7.44
40	B	1399	1391	3.82
41	B	1345	1337	11.19
42	B	1332	1324	26.72
43	B	1305	1297	29.62
44	B	1253	1245	2.17
45	B	1215	1208	5.81
46	B	1137	1130	59.21
47	B	1123	1116	126.09
48	B	1077	1071	9.20
49	B	1000	994	49.20
50	B	899	893	0.78
51	B	871	866	0.44
52	B	760	756	3.43
53	B	485	482	1.03
54	B	319	317	0.56
55	B	218	217	2.61
56	B	167	166	2.86
57	B	73	73	1.03

Unscaled Zero Point Vibrational Energy (zpe) 41112.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 40874.4 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/cc-pVDZ

A	B	C
0.17739	0.03678	0.03509

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.104
C2	0.032	1.184	0.891
C3	-0.032	-1.184	0.891
C4	0.000	2.392	-0.039
C5	0.000	-2.392	-0.039
C6	-1.280	2.473	-0.875
C7	1.280	-2.473	-0.875
H8	-0.846	1.207	1.588
H9	0.952	1.200	1.529
H10	0.846	-1.207	1.588
H11	-0.952	-1.200	1.529
H12	0.888	2.341	-0.706
H13	0.122	3.307	0.580
H14	-0.888	-2.341	-0.706
H15	-0.122	-3.307	0.580
H16	-1.256	3.333	-1.574
H17	-1.414	1.547	-1.467
H18	-2.175	2.589	-0.228
H19	1.256	-3.333	-1.574
H20	1.414	-1.547	-1.467
H21	2.175	-2.589	-0.228

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		1.4221	1.4221	2.3959	2.3959	2.9517	2.9517	2.0918	2.0921	2.0918	2.0921	2.6312	3.3429	2.6312	3.3429	3.9369	2.6190	3.3980	3.9369	2.6190	3.3980
C2	1.4221		2.3684	1.5250	3.6946	2.5499	4.2485	1.1212	1.1193	2.6197	2.6565	2.1499	2.1474	3.9773	4.5037	3.5149	2.7899	2.8458	5.2891	3.8637	4.4814
C3	1.4221	2.3684		3.6946	1.5250	4.2485	2.5499	2.6197	2.6565	1.1212	1.1193	3.9773	4.5037	2.1499	2.1474	5.2891	3.8637	4.4814	3.5149	2.7899	2.8458
C4	2.3959	1.5250	3.6946		4.7833	1.5309	5.0993	2.1836	2.1872	4.0388	4.0330	1.1117	1.1114	4.8609	5.7331	2.1954	2.1800	2.1923	6.0581	4.4215	5.4386
C5	2.3959	3.6946	1.5250	4.7833		5.0993	1.5309	4.0388	4.0330	2.1836	2.1872	4.8609	5.7331	1.1117	1.1114	6.0581	4.4215	5.4386	2.1954	2.1800	2.1923
C6	2.9517	2.5499	4.2485	1.5309	5.0993		5.5696	2.8032	3.5182	4.9120	4.4021	2.1790	2.1854	4.8327	6.0715	1.1084	1.1077	1.1107	6.3740	4.8753	6.1634
C7	2.9517	4.2485	2.5499	5.0993	1.5309	5.5696		4.9120	4.4021	2.8032	3.5182	4.8327	6.0715	2.1790	2.1854	6.3740	4.8753	6.1634	1.1084	1.1077	1.1107
H8	2.0918	1.1212	2.6197	2.1836	4.0388	2.8032	4.9120		1.7988	2.9476	2.4099	3.0913	2.5225	4.2246	4.6809	3.8324	3.1261	2.6410	5.9181	4.6930	5.1803
H9	2.0921	1.1193	2.6565	2.1872	4.0330	3.5182	4.4021	1.7988		2.4099	3.0633	2.5095	2.4548	4.5734	4.7290	4.3646	3.8330	3.8460	5.5016	4.0909	4.3524
H10	2.0918	2.6197	1.1212	4.0388	2.1836	4.9120	2.8032	2.9476	2.4099		1.7988	4.2246	4.6809	3.0913	2.5225	5.9181	4.6930	5.1803	3.8324	3.1261	2.6410
H11	2.0921	2.6565	1.1193	4.0330	2.1872	4.4021	3.5182	2.4099	3.0633	1.7988		4.5734	4.7290	2.5095	2.4548	5.5016	4.0909	4.3524	4.3646	3.8330	3.8460
H12	2.6312	2.1499	3.9773	1.1117	4.8609	2.1790	4.8327	3.0913	2.5095	4.2246	4.5734		1.7814	5.0072	5.8792	2.5173	2.5516	3.1106	5.7512	3.9961	5.1177
H13	3.3429	2.1474	4.5037	1.1114	5.7331	2.1854	6.0715	2.5225	2.4548	4.6809	4.7290	1.7814		5.8792	6.6176	2.5572	3.1058	2.5382	7.0715	5.4236	6.2954
H14	2.6312	3.9773	2.1499	4.8609	1.1117	4.8327	2.1790	4.2246	4.5734	3.0913	2.5095	5.0072	5.8792		1.7814	5.7512	3.9961	5.1177	2.5173	2.5516	3.1106
H15	3.3429	4.5037	2.1474	5.7331	1.1114	6.0715	2.1854	4.6809	4.7290	2.5225	2.4548	5.8792	6.6176	1.7814		7.0715	5.4236	6.2954	2.5572	3.1058	2.5382
H16	3.9369	3.5149	5.2891	2.1954	6.0581	1.1084	6.3740	3.8324	4.3646	5.9181	5.5016	2.5173	2.5572	5.7512	7.0715		1.7960	1.7918	7.1229	5.5632	6.9755
H17	2.6190	2.7899	3.8637	2.1800	4.4215	1.1077	4.8753	3.1261	3.8330	4.6930	4.0909	2.5516	3.1058	3.9961	5.4236	1.7960		1.7897	5.5632	4.1913	5.6149
H18	3.3980	2.8458	4.4814	2.1923	5.4386	1.1107	6.1634	2.6410	3.8460	5.1803	4.3524	3.1106	2.5382	5.1177	6.2954	1.7918	1.7897		6.9755	5.6149	6.7636
H19	3.9369	5.2891	3.5149	6.0581	2.1954	6.3740	1.1084	5.9181	5.5016	3.8324	4.3646	5.7512	7.0715	2.5173	2.5572	7.1229	5.5632	6.9755		1.7960	1.7918
H20	2.6190	3.8637	2.7899	4.4215	2.1800	4.8753	1.1077	4.6930	4.0909	3.1261	3.8330	3.9961	5.4236	2.5516	3.1058	5.5632	4.1913	5.6149	1.7960		1.7897
H21	3.3980	4.4814	2.8458	5.4386	2.1923	6.1634	1.1107	5.1803	4.3524	2.6410	3.8460	5.1177	6.2954	3.1106	2.5382	6.9755	5.6149	6.7636	1.7918	1.7897

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	108.725	O1	C2	H8	110.100
O1	C2	H9	110.243	O1	C3	C5	108.725
O1	C3	H10	110.100	O1	C3	H11	110.243
C2	O1	C3	112.753	C2	C4	C6	113.114
C2	C4	H12	108.230	C2	C4	H13	108.054
C3	C5	C7	113.114	C3	C5	H14	108.230
C3	C5	H15	108.054	C4	C2	H8	110.287
C4	C2	H9	110.675	C4	C6	H16	111.567
C4	C6	H17	110.393	C4	C6	H18	111.189
C5	C3	H10	110.287	C5	C3	H11	110.675
C5	C7	H19	111.567	C5	C7	H20	110.393
C5	C7	H21	111.189	C6	C4	H12	110.082
C6	C4	H13	110.597	C7	C5	H14	110.082
C7	C5	H15	110.597	H8	C2	H9	106.805
H10	C3	H11	106.805	H12	C4	H13	106.512
H14	C5	H15	106.512	H16	C6	H17	108.278
H16	C6	H18	107.696	H17	C6	H18	107.565
H19	C7	H20	108.278	H19	C7	H21	107.696
H20	C7	H21	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.281
2	C	0.110
3	C	0.110
4	C	-0.070
5	C	-0.070
6	C	-0.058
7	C	-0.058
8	H	0.005
9	H	0.008
10	H	0.005
11	H	0.008
12	H	0.031
13	H	0.019
14	H	0.031
15	H	0.019
16	H	0.026
17	H	0.042
18	H	0.027
19	H	0.026
20	H	0.042
21	H	0.027

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	0.821	0.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.153	0.331	0.000
y	0.331	-44.259	0.000
z	0.000	0.000	-46.199

Traceless
	x	y	z
x	-1.923	0.331	0.000
y	0.331	2.417	0.000
z	0.000	0.000	-0.493

Polar
3z²-r²	-0.987
x²-y²	-2.893
xy	0.331
xz	0.000
yz	0.000

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

	x	y	z
x	10.558	-0.582	0.000
y	-0.582	13.007	0.000
z	0.000	0.000	10.705

<r²> (average value of r²) Å²

<r²>	347.241
(<r²>)^1/2	18.634

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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