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/TZVP

	hartrees
Energy at 0K	-311.968369
Energy at 298.15K	-311.983692
HF Energy	-311.968369
Nuclear repulsion energy	313.211058

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	3012	39.68
2	A₁	2977	2944	56.84
3	A₁	2967	2933	10.08
4	A₁	2877	2845	99.34
5	A₁	1483	1467	3.73
6	A₁	1460	1443	7.82
7	A₁	1446	1430	0.21
8	A₁	1402	1386	0.05
9	A₁	1365	1350	2.96
10	A₁	1298	1284	1.09
11	A₁	1140	1128	1.07
12	A₁	1040	1028	5.63
13	A₁	970	959	19.28
14	A₁	902	892	8.64
15	A₁	420	416	0.39
16	A₁	311	307	0.39
17	A₁	101	100	0.14
18	A₂	3036	3002	0.00
19	A₂	3009	2976	0.00
20	A₂	2898	2865	0.00
21	A₂	1452	1435	0.00
22	A₂	1275	1261	0.00
23	A₂	1225	1211	0.00
24	A₂	1137	1125	0.00
25	A₂	874	864	0.00
26	A₂	748	739	0.00
27	A₂	224	222	0.00
28	A₂	137	136	0.00
29	A₂	76	75	0.00
30	B₁	3036	3002	109.25
31	B₁	3009	2976	5.47
32	B₁	2893	2861	113.75
33	B₁	1452	1435	17.05
34	B₁	1277	1263	0.52
35	B₁	1232	1218	2.98
36	B₁	1158	1145	3.58
37	B₁	886	876	2.89
38	B₁	751	742	4.11
39	B₁	226	223	0.25
40	B₁	150	149	4.95
41	B₁	56	56	0.25
42	B₂	3046	3012	20.68
43	B₂	2976	2943	5.88
44	B₂	2966	2933	35.40
45	B₂	2865	2833	18.13
46	B₂	1468	1451	9.84
47	B₂	1456	1439	0.02
48	B₂	1444	1428	2.99
49	B₂	1366	1351	12.15
50	B₂	1356	1341	20.40
51	B₂	1284	1270	8.57
52	B₂	1101	1089	216.25
53	B₂	1096	1083	29.17
54	B₂	1030	1019	0.18
55	B₂	878	868	1.79
56	B₂	502	497	5.25
57	B₂	244	241	0.62

Unscaled Zero Point Vibrational Energy (zpe) 41249.5 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 40787.5 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/TZVP

A	B	C
0.44800	0.02631	0.02557

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.406
C2	0.000	1.184	-0.384
C3	0.000	-1.184	-0.384
C4	0.000	2.398	0.533
C5	0.000	-2.398	0.533
C6	0.000	3.715	-0.245
C7	0.000	-3.715	-0.245
H8	0.893	1.203	-1.045
H9	-0.893	1.203	-1.045
H10	-0.893	-1.203	-1.045
H11	0.893	-1.203	-1.045
H12	0.884	2.341	1.189
H13	-0.884	2.341	1.189
H14	-0.884	-2.341	1.189
H15	0.884	-2.341	1.189
H16	0.000	4.577	0.437
H17	-0.888	3.802	-0.889
H18	0.888	3.802	-0.889
H19	0.000	-4.577	0.437
H20	0.888	-3.802	-0.889
H21	-0.888	-3.802	-0.889

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		1.4240	1.4240	2.4009	2.4009	3.7715	3.7715	2.0860	2.0860	2.0860	2.0860	2.6221	2.6221	2.6221	2.6221	4.5772	4.1140	4.1140	4.5772	4.1140	4.1140
C2	1.4240		2.3684	1.5214	3.6975	2.5345	4.9010	1.1110	1.1110	2.6332	2.6332	2.1437	2.1437	3.9606	3.9606	3.4909	2.8104	2.8104	5.8196	5.0901	5.0901
C3	1.4240	2.3684		3.6975	1.5214	4.9010	2.5345	2.6332	2.6332	1.1110	1.1110	3.9606	3.9606	2.1437	2.1437	5.8196	5.0901	5.0901	3.4909	2.8104	2.8104
C4	2.4009	1.5214	3.6975		4.7952	1.5299	6.1618	2.1714	2.1714	4.0316	4.0316	1.1017	1.1017	4.8650	4.8650	2.1817	2.1878	2.1878	6.9754	6.4227	6.4227
C5	2.4009	3.6975	1.5214	4.7952		6.1618	1.5299	4.0316	4.0316	2.1714	2.1714	4.8650	4.8650	1.1017	1.1017	6.9754	6.4227	6.4227	2.1817	2.1878	2.1878
C6	3.7715	2.5345	4.9010	1.5299	6.1618		7.4297	2.7832	2.7832	5.0621	5.0621	2.1732	2.1732	6.2860	6.2860	1.0992	1.1011	1.1011	8.3200	7.5968	7.5968
C7	3.7715	4.9010	2.5345	6.1618	1.5299	7.4297		5.0621	5.0621	2.7832	2.7832	6.2860	6.2860	2.1732	2.1732	8.3200	7.5968	7.5968	1.0992	1.1011	1.1011
H8	2.0860	1.1110	2.6332	2.1714	4.0316	2.7832	5.0621		1.7863	2.9969	2.4063	2.5071	3.0728	4.5509	4.1897	3.7917	3.1549	2.6037	6.0337	5.0078	5.3153
H9	2.0860	1.1110	2.6332	2.1714	4.0316	2.7832	5.0621	1.7863		2.4063	2.9969	3.0728	2.5071	4.1897	4.5509	3.7917	2.6037	3.1549	6.0337	5.3153	5.0078
H10	2.0860	2.6332	1.1110	4.0316	2.1714	5.0621	2.7832	2.9969	2.4063		1.7863	4.5509	4.1897	2.5071	3.0728	6.0337	5.0078	5.3153	3.7917	3.1549	2.6037
H11	2.0860	2.6332	1.1110	4.0316	2.1714	5.0621	2.7832	2.4063	2.9969	1.7863		4.1897	4.5509	3.0728	2.5071	6.0337	5.3153	5.0078	3.7917	2.6037	3.1549
H12	2.6221	2.1437	3.9606	1.1017	4.8650	2.1732	6.2860	2.5071	3.0728	4.5509	4.1897		1.7671	5.0051	4.6828	2.5189	3.0974	2.5404	7.0151	6.4857	6.7234
H13	2.6221	2.1437	3.9606	1.1017	4.8650	2.1732	6.2860	3.0728	2.5071	4.1897	4.5509	1.7671		4.6828	5.0051	2.5189	2.5404	3.0974	7.0151	6.7234	6.4857
H14	2.6221	3.9606	2.1437	4.8650	1.1017	6.2860	2.1732	4.5509	4.1897	2.5071	3.0728	5.0051	4.6828		1.7671	7.0151	6.4857	6.7234	2.5189	3.0974	2.5404
H15	2.6221	3.9606	2.1437	4.8650	1.1017	6.2860	2.1732	4.1897	4.5509	3.0728	2.5071	4.6828	5.0051	1.7671		7.0151	6.7234	6.4857	2.5189	2.5404	3.0974
H16	4.5772	3.4909	5.8196	2.1817	6.9754	1.0992	8.3200	3.7917	3.7917	6.0337	6.0337	2.5189	2.5189	7.0151	7.0151		1.7745	1.7745	9.1543	8.5301	8.5301
H17	4.1140	2.8104	5.0901	2.1878	6.4227	1.1011	7.5968	3.1549	2.6037	5.0078	5.3153	3.0974	2.5404	6.4857	6.7234	1.7745		1.7768	8.5301	7.8093	7.6045
H18	4.1140	2.8104	5.0901	2.1878	6.4227	1.1011	7.5968	2.6037	3.1549	5.3153	5.0078	2.5404	3.0974	6.7234	6.4857	1.7745	1.7768		8.5301	7.6045	7.8093
H19	4.5772	5.8196	3.4909	6.9754	2.1817	8.3200	1.0992	6.0337	6.0337	3.7917	3.7917	7.0151	7.0151	2.5189	2.5189	9.1543	8.5301	8.5301		1.7745	1.7745
H20	4.1140	5.0901	2.8104	6.4227	2.1878	7.5968	1.1011	5.0078	5.3153	3.1549	2.6037	6.4857	6.7234	3.0974	2.5404	8.5301	7.8093	7.6045	1.7745		1.7768
H21	4.1140	5.0901	2.8104	6.4227	2.1878	7.5968	1.1011	5.3153	5.0078	2.6037	3.1549	6.7234	6.4857	2.5404	3.0974	8.5301	7.6045	7.8093	1.7745	1.7768

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	109.163	O1	C2	H8	110.139
O1	C2	H9	110.139	O1	C3	C5	109.163
O1	C3	H10	110.139	O1	C3	H11	110.139
C2	O1	C3	112.534	C2	C4	C6	112.326
C2	C4	H12	108.562	C2	C4	H13	108.562
C3	C5	C7	112.326	C3	C5	H14	108.562
C3	C5	H15	108.562	C4	C2	H8	110.182
C4	C2	H9	110.182	C4	C6	H16	111.102
C4	C6	H17	111.475	C4	C6	H18	111.475
C5	C3	H10	110.182	C5	C3	H11	110.182
C5	C7	H19	111.102	C5	C7	H20	111.475
C5	C7	H21	111.475	C6	C4	H12	110.279
C6	C4	H13	110.279	C7	C5	H14	110.279
C7	C5	H15	110.279	H8	C2	H9	107.017
H10	C3	H11	107.017	H12	C4	H13	106.647
H14	C5	H15	106.647	H16	C6	H17	107.505
H16	C6	H18	107.505	H17	C6	H18	107.572
H19	C7	H20	107.505	H19	C7	H21	107.505
H20	C7	H21	107.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.191
2	C	-0.126
3	C	-0.126
4	C	-0.172
5	C	-0.172
6	C	-0.377
7	C	-0.377
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.118
13	H	0.118
14	H	0.118
15	H	0.118
16	H	0.133
17	H	0.115
18	H	0.115
19	H	0.133
20	H	0.115
21	H	0.115

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	-0.909	0.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.711	0.000	0.000
y	0.000	-44.277	0.000
z	0.000	0.000	-48.241

Traceless
	x	y	z
x	-0.452	0.000	0.000
y	0.000	3.198	0.000
z	0.000	0.000	-2.747

Polar
3z²-r²	-5.493
x²-y²	-2.433
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	10.642	0.000	0.000
y	0.000	15.254	0.000
z	0.000	0.000	11.081

<r²> (average value of r²) Å²

<r²>	438.109
(<r²>)^1/2	20.931

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-311.968677
Energy at 298.15K	-311.984189
HF Energy	-311.968677
Nuclear repulsion energy	322.989910

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3023	6.77
2	A	3038	3004	52.88
3	A	3003	2969	11.33
4	A	2970	2937	8.96
5	A	2968	2934	2.68
6	A	2904	2872	13.35
7	A	2877	2845	100.15
8	A	1476	1460	4.89
9	A	1462	1445	4.35
10	A	1447	1431	6.25
11	A	1427	1411	0.74
12	A	1396	1381	2.79
13	A	1361	1346	2.47
14	A	1333	1318	0.13
15	A	1275	1261	2.54
16	A	1227	1213	0.05
17	A	1140	1127	4.25
18	A	1106	1094	6.80
19	A	1058	1047	8.41
20	A	924	914	7.47
21	A	895	885	9.24
22	A	881	871	0.19
23	A	729	721	0.29
24	A	468	463	0.18
25	A	323	320	0.19
26	A	261	258	0.47
27	A	164	162	0.06
28	A	108	107	0.04
29	A	44	44	0.00
30	B	3057	3023	43.53
31	B	3038	3004	27.55
32	B	3003	2969	24.95
33	B	2970	2937	63.34
34	B	2967	2934	48.25
35	B	2899	2867	106.62
36	B	2866	2833	22.48
37	B	1461	1444	9.97
38	B	1456	1440	2.97
39	B	1445	1429	13.48
40	B	1427	1412	6.53
41	B	1364	1349	17.39
42	B	1344	1329	18.68
43	B	1328	1313	17.10
44	B	1266	1252	2.22
45	B	1235	1221	5.95
46	B	1141	1128	3.17
47	B	1108	1096	144.33
48	B	1077	1065	33.00
49	B	1000	988	58.61
50	B	907	897	1.00
51	B	861	851	0.41
52	B	763	755	2.36
53	B	486	480	1.49
54	B	318	314	0.45
55	B	210	208	1.68
56	B	162	160	4.14
57	B	73	72	1.41

Unscaled Zero Point Vibrational Energy (zpe) 41275.5 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 40813.2 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/TZVP

A	B	C
0.18040	0.03625	0.03452

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.096
C2	0.011	1.185	0.887
C3	-0.011	-1.185	0.887
C4	0.000	2.402	-0.027
C5	0.000	-2.402	-0.027
C6	-1.266	2.517	-0.879
C7	1.266	-2.517	-0.879
H8	-0.877	1.201	1.556
H9	0.911	1.199	1.535
H10	0.877	-1.201	1.556
H11	-0.911	-1.199	1.535
H12	0.891	2.360	-0.675
H13	0.114	3.297	0.606
H14	-0.891	-2.360	-0.675
H15	-0.114	-3.297	0.606
H16	-1.231	3.405	-1.526
H17	-1.387	1.632	-1.520
H18	-2.163	2.599	-0.246
H19	1.231	-3.405	-1.526
H20	1.387	-1.632	-1.520
H21	2.163	-2.599	-0.246

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		1.4248	1.4248	2.4048	2.4048	2.9809	2.9809	2.0838	2.0831	2.0838	2.0831	2.6376	3.3386	2.6376	3.3386	3.9676	2.6834	3.3985	3.9676	2.6834	3.3985
C2	1.4248		2.3700	1.5221	3.7013	2.5538	4.2890	1.1115	1.1098	2.6249	2.6368	2.1438	2.1336	3.9772	4.4930	3.5065	2.8192	2.8298	5.3274	3.9529	4.4981
C3	1.4248	2.3700		3.7013	1.5221	4.2890	2.5538	2.6249	2.6368	1.1115	1.1098	3.9772	4.4930	2.1438	2.1336	5.3274	3.9529	4.4981	3.5065	2.8192	2.8298
C4	2.4048	1.5221	3.7013		4.8032	1.5298	5.1493	2.1719	2.1725	4.0317	4.0294	1.1024	1.1030	4.8870	5.7352	2.1837	2.1779	2.1829	6.1220	4.5194	5.4526
C5	2.4048	3.7013	1.5221	4.8032		5.1493	1.5298	4.0317	4.0294	2.1719	2.1725	4.8870	5.7352	1.1024	1.1030	6.1220	4.5194	5.4526	2.1837	2.1779	2.1829
C6	2.9809	2.5538	4.2890	1.5298	5.1493		5.6337	2.7949	3.5080	4.9335	4.4452	2.1719	2.1724	4.8948	6.1101	1.0998	1.0986	1.1016	6.4588	4.9661	6.1906
C7	2.9809	4.2890	2.5538	5.1493	1.5298	5.6337		4.9335	4.4452	2.7949	3.5080	4.8948	6.1101	2.1719	2.1724	6.4588	4.9661	6.1906	1.0998	1.0986	1.1016
H8	2.0838	1.1115	2.6249	2.1719	4.0317	2.7949	4.9335		1.7884	2.9741	2.4001	3.0734	2.5060	4.2020	4.6605	3.8058	3.1475	2.6180	5.9294	4.7555	5.1890
H9	2.0831	1.1098	2.6368	2.1725	4.0294	3.5080	4.4452	1.7884		2.4001	3.0118	2.4970	2.4297	4.5605	4.7045	4.3395	3.8479	3.8190	5.5383	4.1925	4.3773
H10	2.0838	2.6249	1.1115	4.0317	2.1719	4.9335	2.7949	2.9741	2.4001		1.7884	4.2020	4.6605	3.0734	2.5060	5.9294	4.7555	5.1890	3.8058	3.1475	2.6180
H11	2.0831	2.6368	1.1098	4.0294	2.1725	4.4452	3.5080	2.4001	3.0118	1.7884		4.5605	4.7045	2.4970	2.4297	5.5383	4.1925	4.3773	4.3395	3.8479	3.8190
H12	2.6376	2.1438	3.9772	1.1024	4.8870	2.1719	4.8948	3.0734	2.4970	4.2020	4.5605		1.7674	5.0445	5.8868	2.5138	2.5362	3.0933	5.8371	4.1105	5.1371
H13	3.3386	2.1336	4.4930	1.1030	5.7352	2.1724	6.1101	2.5060	2.4297	4.6605	4.7045	1.7674		5.8868	6.5988	2.5234	3.0896	2.5297	7.1215	5.5175	6.2999
H14	2.6376	3.9772	2.1438	4.8870	1.1024	4.8948	2.1719	4.2020	4.5605	3.0734	2.4970	5.0445	5.8868		1.7674	5.8371	4.1105	5.1371	2.5138	2.5362	3.0933
H15	3.3386	4.4930	2.1336	5.7352	1.1030	6.1101	2.1724	4.6605	4.7045	2.5060	2.4297	5.8868	6.5988	1.7674		7.1215	5.5175	6.2999	2.5234	3.0896	2.5297
H16	3.9676	3.5065	5.3274	2.1837	6.1220	1.0998	6.4588	3.8058	4.3395	5.9294	5.5383	2.5138	2.5234	5.8371	7.1215		1.7795	1.7775	7.2412	5.6771	7.0146
H17	2.6834	2.8192	3.9529	2.1779	4.5194	1.0986	4.9661	3.1475	3.8479	4.7555	4.1925	2.5362	3.0896	4.1105	5.5175	1.7795		1.7774	5.6771	4.2845	5.6685
H18	3.3985	2.8298	4.4981	2.1829	5.4526	1.1016	6.1906	2.6180	3.8190	5.1890	4.3773	3.0933	2.5297	5.1371	6.2999	1.7775	1.7774		7.0146	5.6685	6.7625
H19	3.9676	5.3274	3.5065	6.1220	2.1837	6.4588	1.0998	5.9294	5.5383	3.8058	4.3395	5.8371	7.1215	2.5138	2.5234	7.2412	5.6771	7.0146		1.7795	1.7775
H20	2.6834	3.9529	2.8192	4.5194	2.1779	4.9661	1.0986	4.7555	4.1925	3.1475	3.8479	4.1105	5.5175	2.5362	3.0896	5.6771	4.2845	5.6685	1.7795		1.7774
H21	3.3985	4.4981	2.8298	5.4526	2.1829	6.1906	1.1016	5.1890	4.3773	2.6180	3.8190	5.1371	6.2999	3.0933	2.5297	7.0146	5.6685	6.7625	1.7775	1.7774

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	109.340	O1	C2	H8	109.880
O1	C2	H9	109.926	O1	C3	C5	109.340
O1	C3	H10	109.880	O1	C3	H11	109.926
C2	O1	C3	112.552	C2	C4	C6	113.607
C2	C4	H12	108.478	C2	C4	H13	107.669
C3	C5	C7	113.607	C3	C5	H14	108.478
C3	C5	H15	107.669	C4	C2	H8	110.143
C4	C2	H9	110.290	C4	C6	H16	111.233
C4	C6	H17	110.843	C4	C6	H18	111.063
C5	C3	H10	110.143	C5	C3	H11	110.290
C5	C7	H19	111.233	C5	C7	H20	110.843
C5	C7	H21	111.063	C6	C4	H12	110.138
C6	C4	H13	110.147	C7	C5	H14	110.138
C7	C5	H15	110.147	H8	C2	H9	107.241
H10	C3	H11	107.241	H12	C4	H13	106.526
H14	C5	H15	106.526	H16	C6	H17	108.083
H16	C6	H18	107.695	H17	C6	H18	107.775
H19	C7	H20	108.083	H19	C7	H21	107.695
H20	C7	H21	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.207
2	C	-0.137
3	C	-0.137
4	C	-0.169
5	C	-0.169
6	C	-0.376
7	C	-0.376
8	H	0.091
9	H	0.104
10	H	0.091
11	H	0.104
12	H	0.115
13	H	0.108
14	H	0.115
15	H	0.108
16	H	0.126
17	H	0.137
18	H	0.105
19	H	0.126
20	H	0.137
21	H	0.105

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	0.969	0.969
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.722	0.379	0.000
y	0.379	-44.532	0.000
z	0.000	0.000	-46.766

Traceless
	x	y	z
x	-2.073	0.379	0.000
y	0.379	2.712	0.000
z	0.000	0.000	-0.639

Polar
3z²-r²	-1.278
x²-y²	-3.191
xy	0.379
xz	0.000
yz	0.000

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

	x	y	z
x	11.363	-0.610	0.000
y	-0.610	13.780	0.000
z	0.000	0.000	11.528

<r²> (average value of r²) Å²

<r²>	351.344
(<r²>)^1/2	18.744

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

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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