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 G2

	hartrees
Energy at 0K	-311.657087
Energy at 298.15K	-311.646360
HF Energy	-310.214293
Nuclear repulsion energy	316.129912

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3079	78.34
2	A₁	3217	3031	47.54
3	A₁	3199	3014	41.16
4	A₁	3162	2980	88.22
5	A₁	1690	1592	0.00
6	A₁	1656	1560	5.47
7	A₁	1639	1544	0.00
8	A₁	1616	1522	0.81
9	A₁	1567	1476	0.77
10	A₁	1476	1391	3.45
11	A₁	1280	1206	6.94
12	A₁	1149	1083	15.17
13	A₁	1093	1030	14.99
14	A₁	995	937	3.91
15	A₁	469	442	1.25
16	A₁	339	319	0.29
17	A₁	112	106	0.16
18	A₂	3267	3078	0.00
19	A₂	3241	3054	0.00
20	A₂	3176	2993	0.00
21	A₂	1645	1550	0.00
22	A₂	1442	1358	0.00
23	A₂	1390	1310	0.00
24	A₂	1294	1219	0.00
25	A₂	972	916	0.00
26	A₂	821	774	0.00
27	A₂	250	236	0.00
28	A₂	144	136	0.00
29	A₂	77	72	0.00
30	B₁	3268	3079	214.72
31	B₁	3241	3054	0.16
32	B₁	3182	2998	114.17
33	B₁	1645	1550	10.48
34	B₁	1447	1363	1.16
35	B₁	1400	1319	3.96
36	B₁	1317	1241	7.48
37	B₁	986	929	3.56
38	B₁	825	777	0.94
39	B₁	255	240	0.52
40	B₁	176	165	7.13
41	B₁	59	55	0.33
42	B₂	3268	3079	31.57
43	B₂	3216	3030	2.09
44	B₂	3198	3013	54.23
45	B₂	3147	2965	7.07
46	B₂	1671	1574	8.89
47	B₂	1654	1558	3.04
48	B₂	1638	1544	0.49
49	B₂	1570	1479	26.35
50	B₂	1562	1472	42.77
51	B₂	1460	1375	29.46
52	B₂	1298	1223	284.74
53	B₂	1222	1151	1.01
54	B₂	1117	1052	0.67
55	B₂	965	909	0.91
56	B₂	549	517	4.66
57	B₂	274	258	0.78

Unscaled Zero Point Vibrational Energy (zpe) 45626.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 42989.2 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 MP2=FULL/6-31G*

A	B	C
0.45178	0.02670	0.02594

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.398
C2	0.000	1.177	-0.396
C3	0.000	-1.177	-0.396
C4	0.000	2.373	0.533
C5	0.000	-2.373	0.533
C6	0.000	3.692	-0.231
C7	0.000	-3.692	-0.231
H8	0.888	1.197	-1.050
H9	-0.888	1.197	-1.050
H10	-0.888	-1.197	-1.050
H11	0.888	-1.197	-1.050
H12	0.879	2.305	1.181
H13	-0.879	2.305	1.181
H14	-0.879	-2.305	1.181
H15	0.879	-2.305	1.181
H16	0.000	4.544	0.454
H17	-0.884	3.778	-0.870
H18	0.884	3.778	-0.870
H19	0.000	-4.544	0.454
H20	0.884	-3.778	-0.870
H21	-0.884	-3.778	-0.870

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		1.4190	1.4190	2.3768	2.3768	3.7455	3.7455	2.0770	2.0770	2.0770	2.0770	2.5886	2.5886	2.5886	2.5886	4.5440	4.0820	4.0820	4.5440	4.0820	4.0820
C2	1.4190		2.3531	1.5143	3.6689	2.5210	4.8716	1.1026	1.1026	2.6167	2.6167	2.1290	2.1290	3.9219	3.9219	3.4725	2.7883	2.7883	5.7829	5.0552	5.0552
C3	1.4190	2.3531		3.6689	1.5143	4.8716	2.5210	2.6167	2.6167	1.1026	1.1026	3.9219	3.9219	2.1290	2.1290	5.7829	5.0552	5.0552	3.4725	2.7883	2.7883
C4	2.3768	1.5143	3.6689		4.7460	1.5246	6.1132	2.1622	2.1622	4.0041	4.0041	1.0945	1.0945	4.8041	4.8041	2.1721	2.1734	2.1734	6.9171	6.3707	6.3707
C5	2.3768	3.6689	1.5143	4.7460		6.1132	1.5246	4.0041	4.0041	2.1622	2.1622	4.8041	4.8041	1.0945	1.0945	6.9171	6.3707	6.3707	2.1721	2.1734	2.1734
C6	3.7455	2.5210	4.8716	1.5246	6.1132		7.3845	2.7722	2.7722	5.0356	5.0356	2.1660	2.1660	6.2240	6.2240	1.0928	1.0941	1.0941	8.2643	7.5495	7.5495
C7	3.7455	4.8716	2.5210	6.1132	1.5246	7.3845		5.0356	5.0356	2.7722	2.7722	6.2240	6.2240	2.1660	2.1660	8.2643	7.5495	7.5495	1.0928	1.0941	1.0941
H8	2.0770	1.1026	2.6167	2.1622	4.0041	2.7722	5.0356		1.7751	2.9796	2.3931	2.4908	3.0538	4.5121	4.1518	3.7749	3.1361	2.5877	5.9997	4.9779	5.2837
H9	2.0770	1.1026	2.6167	2.1622	4.0041	2.7722	5.0356	1.7751		2.3931	2.9796	3.0538	2.4908	4.1518	4.5121	3.7749	2.5877	3.1361	5.9997	5.2837	4.9779
H10	2.0770	2.6167	1.1026	4.0041	2.1622	5.0356	2.7722	2.9796	2.3931		1.7751	4.5121	4.1518	2.4908	3.0538	5.9997	4.9779	5.2837	3.7749	3.1361	2.5877
H11	2.0770	2.6167	1.1026	4.0041	2.1622	5.0356	2.7722	2.3931	2.9796	1.7751		4.1518	4.5121	3.0538	2.4908	5.9997	5.2837	4.9779	3.7749	2.5877	3.1361
H12	2.5886	2.1290	3.9219	1.0945	4.8041	2.1660	6.2240	2.4908	3.0538	4.5121	4.1518		1.7584	4.9344	4.6105	2.5125	3.0799	2.5252	6.9433	6.4198	6.6576
H13	2.5886	2.1290	3.9219	1.0945	4.8041	2.1660	6.2240	3.0538	2.4908	4.1518	4.5121	1.7584		4.6105	4.9344	2.5125	2.5252	3.0799	6.9433	6.6576	6.4198
H14	2.5886	3.9219	2.1290	4.8041	1.0945	6.2240	2.1660	4.5121	4.1518	2.4908	3.0538	4.9344	4.6105		1.7584	6.9433	6.4198	6.6576	2.5125	3.0799	2.5252
H15	2.5886	3.9219	2.1290	4.8041	1.0945	6.2240	2.1660	4.1518	4.5121	3.0538	2.4908	4.6105	4.9344	1.7584		6.9433	6.6576	6.4198	2.5125	2.5252	3.0799
H16	4.5440	3.4725	5.7829	2.1721	6.9171	1.0928	8.2643	3.7749	3.7749	5.9997	5.9997	2.5125	2.5125	6.9433	6.9433		1.7663	1.7663	9.0873	8.4726	8.4726
H17	4.0820	2.7883	5.0552	2.1734	6.3707	1.0941	7.5495	3.1361	2.5877	4.9779	5.2837	3.0799	2.5252	6.4198	6.6576	1.7663		1.7682	8.4726	7.7603	7.5561
H18	4.0820	2.7883	5.0552	2.1734	6.3707	1.0941	7.5495	2.5877	3.1361	5.2837	4.9779	2.5252	3.0799	6.6576	6.4198	1.7663	1.7682		8.4726	7.5561	7.7603
H19	4.5440	5.7829	3.4725	6.9171	2.1721	8.2643	1.0928	5.9997	5.9997	3.7749	3.7749	6.9433	6.9433	2.5125	2.5125	9.0873	8.4726	8.4726		1.7663	1.7663
H20	4.0820	5.0552	2.7883	6.3707	2.1734	7.5495	1.0941	4.9779	5.2837	3.1361	2.5877	6.4198	6.6576	3.0799	2.5252	8.4726	7.7603	7.5561	1.7663		1.7682
H21	4.0820	5.0552	2.7883	6.3707	2.1734	7.5495	1.0941	5.2837	4.9779	2.5877	3.1361	6.6576	6.4198	2.5252	3.0799	8.4726	7.5561	7.7603	1.7663	1.7682

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	109.395	O1	C2	H8	109.390
O1	C2	H9	109.390	O1	C3	C5	109.395
O1	C3	H10	109.390	O1	C3	H11	109.390
C2	O1	C3	114.577	C2	C4	C6	113.138
C2	C4	H12	108.125	C2	C4	H13	108.125
C3	C5	C7	113.138	C3	C5	H14	108.125
C3	C5	H15	108.125	C4	C2	H8	110.426
C4	C2	H9	110.426	C4	C6	H16	111.668
C4	C6	H17	111.517	C4	C6	H18	111.517
C5	C3	H10	110.426	C5	C3	H11	110.426
C5	C7	H19	111.668	C5	C7	H20	111.517
C5	C7	H21	111.517	C6	C4	H12	110.321
C6	C4	H13	110.321	C7	C5	H14	110.321
C7	C5	H15	110.321	H8	C2	H9	107.787
H10	C3	H11	107.787	H12	C4	H13	106.561
H14	C5	H15	106.561	H16	C6	H17	107.290
H16	C6	H18	107.290	H17	C6	H18	107.308
H19	C7	H20	107.290	H19	C7	H21	107.290
H20	C7	H21	107.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at G2

	hartrees
Energy at 0K	-311.657528
Energy at 298.15K	-311.674308
HF Energy	-310.214740
Nuclear repulsion energy	326.443167

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	3101	18.84
2	A	3260	3071	91.80
3	A	3238	3051	5.51
4	A	3208	3022	10.03
5	A	3200	3015	24.18
6	A	3182	2998	3.08
7	A	3164	2981	91.69
8	A	1687	1590	0.09
9	A	1655	1559	3.72
10	A	1642	1547	4.71
11	A	1629	1535	0.60
12	A	1607	1514	2.98
13	A	1566	1476	0.68
14	A	1519	1432	1.22
15	A	1436	1353	3.23
16	A	1393	1312	0.12
17	A	1298	1223	12.06
18	A	1256	1183	11.66
19	A	1165	1098	6.17
20	A	1048	988	10.42
21	A	1002	944	5.45
22	A	959	904	0.71
23	A	819	772	0.60
24	A	515	485	0.00
25	A	355	334	0.43
26	A	289	273	0.44
27	A	174	164	0.09
28	A	120	113	0.03
29	A	49	46	0.00
30	B	3291	3101	73.48
31	B	3260	3071	68.76
32	B	3238	3050	52.38
33	B	3207	3021	69.04
34	B	3200	3015	147.64
35	B	3186	3002	61.80
36	B	3150	2968	4.47
37	B	1668	1572	4.40
38	B	1653	1558	8.53
39	B	1641	1546	5.02
40	B	1628	1534	1.23
41	B	1567	1476	12.53
42	B	1551	1461	72.07
43	B	1514	1427	23.45
44	B	1429	1346	3.95
45	B	1404	1323	6.17
46	B	1302	1227	115.88
47	B	1289	1215	110.84
48	B	1206	1136	23.31
49	B	1105	1041	18.56
50	B	1018	959	1.54
51	B	934	880	0.03
52	B	854	805	0.81
53	B	535	504	1.41
54	B	344	324	0.38
55	B	242	228	2.52
56	B	182	171	6.11
57	B	82	78	1.67

Unscaled Zero Point Vibrational Energy (zpe) 45702.1 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 43060.5 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 MP2=FULL/6-31G*

A	B	C
0.17742	0.03793	0.03599

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.110
C2	0.021	1.179	0.901
C3	-0.021	-1.179	0.901
C4	0.000	2.371	-0.034
C5	0.000	-2.371	-0.034
C6	-1.260	2.416	-0.889
C7	1.260	-2.416	-0.889
H8	-0.854	1.200	1.571
H9	0.923	1.192	1.535
H10	0.854	-1.200	1.571
H11	-0.923	-1.192	1.535
H12	0.889	2.323	-0.672
H13	0.086	3.284	0.568
H14	-0.889	-2.323	-0.672
H15	-0.086	-3.284	0.568
H16	-1.254	3.282	-1.557
H17	-1.339	1.512	-1.495
H18	-2.153	2.482	-0.260
H19	1.254	-3.282	-1.557
H20	1.339	-1.512	-1.495
H21	2.153	-2.482	-0.260

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		1.4198	1.4198	2.3752	2.3752	2.9020	2.9020	2.0749	2.0742	2.0749	2.0742	2.6071	3.3165	2.6071	3.3165	3.8883	2.5798	3.3065	3.8883	2.5798	3.3065
C2	1.4198		2.3582	1.5150	3.6709	2.5252	4.2024	1.1028	1.1018	2.6085	2.6298	2.1296	2.1320	3.9452	4.4763	3.4768	2.7755	2.7882	5.2399	3.8364	4.3926
C3	1.4198	2.3582		3.6709	1.5150	4.2024	2.5252	2.6085	2.6298	1.1028	1.1018	3.9452	4.4763	2.1296	2.1320	5.2399	3.8364	4.3926	3.4768	2.7755	2.7882
C4	2.3752	1.5150	3.6709		4.7417	1.5235	5.0229	2.1623	2.1679	4.0075	4.0011	1.0950	1.0966	4.8195	5.6871	2.1727	2.1603	2.1676	5.9867	4.3592	5.3138
C5	2.3752	3.6709	1.5150	4.7417		5.0229	1.5235	4.0075	4.0011	2.1623	2.1679	4.8195	5.6871	1.0950	1.0966	5.9867	4.3592	5.3138	2.1727	2.1603	2.1676
C6	2.9020	2.5252	4.2024	1.5235	5.0229		5.4487	2.7739	3.4835	4.8579	4.3598	2.1613	2.1652	4.7579	5.9985	1.0933	1.0910	1.0945	6.2626	4.7481	6.0024
C7	2.9020	4.2024	2.5252	5.0229	1.5235	5.4487		4.8579	4.3598	2.7739	3.4835	4.7579	5.9985	2.1613	2.1652	6.2626	4.7481	6.0024	1.0933	1.0910	1.0945
H8	2.0749	1.1028	2.6085	2.1623	4.0075	2.7739	4.8579		1.7774	2.9469	2.3942	3.0543	2.4962	4.1768	4.6588	3.7781	3.1198	2.5850	5.8580	4.6441	5.0949
H9	2.0742	1.1018	2.6298	2.1679	4.0011	3.4835	4.3598	1.7774		2.3942	3.0155	2.4795	2.4511	4.5284	4.6891	4.3195	3.7943	3.7873	5.4482	4.0822	4.2705
H10	2.0749	2.6085	1.1028	4.0075	2.1623	4.8579	2.7739	2.9469	2.3942		1.7774	4.1768	4.6588	3.0543	2.4962	5.8580	4.6441	5.0949	3.7781	3.1198	2.5850
H11	2.0742	2.6298	1.1018	4.0011	2.1679	4.3598	3.4835	2.3942	3.0155	1.7774		4.5284	4.6891	2.4795	2.4511	5.4482	4.0822	4.2705	4.3195	3.7943	3.7873
H12	2.6071	2.1296	3.9452	1.0950	4.8195	2.1613	4.7579	3.0543	2.4795	4.1768	4.5284		1.7618	4.9740	5.8240	2.5083	2.5096	3.0733	5.6855	3.9476	4.9854
H13	3.3165	2.1320	4.4763	1.0966	5.6871	2.1652	5.9985	2.4962	2.4511	4.6588	4.6891	1.7618		5.8240	6.5696	2.5117	3.0702	2.5181	6.9985	5.3684	6.1807
H14	2.6071	3.9452	2.1296	4.8195	1.0950	4.7579	2.1613	4.1768	4.5284	3.0543	2.4795	4.9740	5.8240		1.7618	5.6855	3.9476	4.9854	2.5083	2.5096	3.0733
H15	3.3165	4.4763	2.1320	5.6871	1.0966	5.9985	2.1652	4.6588	4.6891	2.4962	2.4511	5.8240	6.5696	1.7618		6.9985	5.3684	6.1807	2.5117	3.0702	2.5181
H16	3.8883	3.4768	5.2399	2.1727	5.9867	1.0933	6.2626	3.7781	4.3195	5.8580	5.4482	2.5083	2.5117	5.6855	6.9985		1.7730	1.7688	7.0257	5.4499	6.8194
H17	2.5798	2.7755	3.8364	2.1603	4.3592	1.0910	4.7481	3.1198	3.7943	4.6441	4.0822	2.5096	3.0702	3.9476	5.3684	1.7730		1.7688	5.4499	4.0390	5.4469
H18	3.3065	2.7882	4.3926	2.1676	5.3138	1.0945	6.0024	2.5850	3.7873	5.0949	4.2705	3.0733	2.5181	4.9854	6.1807	1.7688	1.7688		6.8194	5.4469	6.5713
H19	3.8883	5.2399	3.4768	5.9867	2.1727	6.2626	1.0933	5.8580	5.4482	3.7781	4.3195	5.6855	6.9985	2.5083	2.5117	7.0257	5.4499	6.8194		1.7730	1.7688
H20	2.5798	3.8364	2.7755	4.3592	2.1603	4.7481	1.0910	4.6441	4.0822	3.1198	3.7943	3.9476	5.3684	2.5096	3.0702	5.4499	4.0390	5.4469	1.7730		1.7688
H21	3.3065	4.3926	2.7882	5.3138	2.1676	6.0024	1.0945	5.0949	4.2705	2.5850	3.7873	4.9854	6.1807	3.0733	2.5181	6.8194	5.4469	6.5713	1.7688	1.7688

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	109.209	O1	C2	H8	110.017
O1	C2	H9	109.955	O1	C3	C5	109.209
O1	C3	H10	110.017	O1	C3	H11	109.955
C2	O1	C3	114.834	C2	C4	C6	113.261
C2	C4	H12	108.454	C2	C4	H13	108.165
C3	C5	C7	113.261	C3	C5	H14	108.454
C3	C5	H15	108.165	C4	C2	H8	110.216
C4	C2	H9	110.126	C4	C6	H16	110.896
C4	C6	H17	110.878	C4	C6	H18	111.042
C5	C3	H10	110.216	C5	C3	H11	110.126
C5	C7	H19	110.896	C5	C7	H20	110.878
C5	C7	H21	111.042	C6	C4	H12	109.908
C6	C4	H13	109.915	C7	C5	H14	109.908
C7	C5	H15	109.915	H8	C2	H9	107.301
H10	C3	H11	107.301	H12	C4	H13	106.921
H14	C5	H15	106.921	H16	C6	H17	108.202
H16	C6	H18	107.713	H17	C6	H18	107.978
H19	C7	H20	108.202	H19	C7	H21	107.713
H20	C7	H21	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G2

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: G2

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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