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 MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-311.732055
Energy at 298.15K	-311.747711
HF Energy	-310.328143
Nuclear repulsion energy	317.205270

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3011	29.71
2	A₁	3109	2952	41.09
3	A₁	3091	2934	12.42
4	A₁	3021	2868	81.47
5	A₁	1555	1476	2.97
6	A₁	1533	1455	6.39
7	A₁	1517	1440	0.45
8	A₁	1468	1394	0.48
9	A₁	1426	1353	2.81
10	A₁	1350	1281	1.70
11	A₁	1196	1135	1.88
12	A₁	1099	1043	7.68
13	A₁	1035	982	16.02
14	A₁	940	893	7.88
15	A₁	437	415	0.67
16	A₁	324	308	0.29
17	A₁	104	99	0.12
18	A₂	3164	3003	0.00
19	A₂	3140	2981	0.00
20	A₂	3045	2891	0.00
21	A₂	1530	1452	0.00
22	A₂	1334	1267	0.00
23	A₂	1283	1218	0.00
24	A₂	1192	1131	0.00
25	A₂	908	862	0.00
26	A₂	777	738	0.00
27	A₂	248	236	0.00
28	A₂	140	133	0.00
29	A₂	72	68	0.00
30	B₁	3164	3004	85.38
31	B₁	3140	2981	4.44
32	B₁	3040	2886	85.62
33	B₁	1530	1452	14.82
34	B₁	1336	1268	0.92
35	B₁	1291	1225	3.29
36	B₁	1215	1153	4.34
37	B₁	923	876	2.70
38	B₁	780	741	2.93
39	B₁	253	240	0.32
40	B₁	163	154	4.91
41	B₁	57	54	0.16
42	B₂	3172	3011	18.47
43	B₂	3109	2952	2.40
44	B₂	3091	2934	29.75
45	B₂	3014	2861	12.92
46	B₂	1539	1461	9.16
47	B₂	1530	1452	0.08
48	B₂	1515	1439	1.35
49	B₂	1425	1353	1.54
50	B₂	1418	1347	36.56
51	B₂	1335	1267	7.51
52	B₂	1190	1130	222.37
53	B₂	1148	1090	7.82
54	B₂	1084	1029	0.58
55	B₂	919	873	1.39
56	B₂	522	496	5.20
57	B₂	250	237	0.69

Unscaled Zero Point Vibrational Energy (zpe) 43177.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 40992.8 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/cc-pVTZ

A	B	C
0.45375	0.02705	0.02627

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.422
C2	0.000	1.165	-0.370
C3	0.000	-1.165	-0.370
C4	0.000	2.370	0.532
C5	0.000	-2.370	0.532
C6	0.000	3.662	-0.262
C7	0.000	-3.662	-0.262
H8	0.881	1.179	-1.018
H9	-0.881	1.179	-1.018
H10	-0.881	-1.179	-1.018
H11	0.881	-1.179	-1.018
H12	0.873	2.320	1.176
H13	-0.873	2.320	1.176
H14	-0.873	-2.320	1.176
H15	0.873	-2.320	1.176
H16	0.000	4.527	0.393
H17	-0.878	3.728	-0.899
H18	0.878	3.728	-0.899
H19	0.000	-4.527	0.393
H20	0.878	-3.728	-0.899
H21	-0.878	-3.728	-0.899

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		1.4078	1.4078	2.3729	2.3729	3.7256	3.7256	2.0589	2.0589	2.0589	2.0589	2.5911	2.5911	2.5911	2.5911	4.5267	4.0512	4.0512	4.5267	4.0512	4.0512
C2	1.4078		2.3291	1.5057	3.6481	2.5001	4.8281	1.0941	1.0941	2.5865	2.5865	2.1180	2.1180	3.9106	3.9106	3.4474	2.7608	2.7608	5.7420	4.9988	4.9988
C3	1.4078	2.3291		3.6481	1.5057	4.8281	2.5001	2.5865	2.5865	1.0941	1.0941	3.9106	3.9106	2.1180	2.1180	5.7420	4.9988	4.9988	3.4474	2.7608	2.7608
C4	2.3729	1.5057	3.6481		4.7407	1.5166	6.0848	2.1444	2.1444	3.9722	3.9722	1.0860	1.0860	4.8141	4.8141	2.1607	2.1592	2.1592	6.8983	6.3253	6.3253
C5	2.3729	3.6481	1.5057	4.7407		6.0848	1.5166	3.9722	3.9722	2.1444	2.1444	4.8141	4.8141	1.0860	1.0860	6.8983	6.3253	6.3253	2.1607	2.1592	2.1592
C6	3.7256	2.5001	4.8281	1.5166	6.0848		7.3247	2.7412	2.7412	4.9787	4.9787	2.1523	2.1523	6.2143	6.2143	1.0844	1.0863	1.0863	8.2151	7.4695	7.4695
C7	3.7256	4.8281	2.5001	6.0848	1.5166	7.3247		4.9787	4.9787	2.7412	2.7412	6.2143	6.2143	2.1523	2.1523	8.2151	7.4695	7.4695	1.0844	1.0863	1.0863
H8	2.0589	1.0941	2.5865	2.1444	3.9722	2.7412	4.9787		1.7626	2.9442	2.3583	2.4726	3.0319	4.4871	4.1299	3.7380	3.0991	2.5517	5.9433	4.9086	5.2142
H9	2.0589	1.0941	2.5865	2.1444	3.9722	2.7412	4.9787	1.7626		2.3583	2.9442	3.0319	2.4726	4.1299	4.4871	3.7380	2.5517	3.0991	5.9433	5.2142	4.9086
H10	2.0589	2.5865	1.0941	3.9722	2.1444	4.9787	2.7412	2.9442	2.3583		1.7626	4.4871	4.1299	2.4726	3.0319	5.9433	4.9086	5.2142	3.7380	3.0991	2.5517
H11	2.0589	2.5865	1.0941	3.9722	2.1444	4.9787	2.7412	2.3583	2.9442	1.7626		4.1299	4.4871	3.0319	2.4726	5.9433	5.2142	4.9086	3.7380	2.5517	3.0991
H12	2.5911	2.1180	3.9106	1.0860	4.8141	2.1523	6.2143	2.4726	3.0319	4.4871	4.1299		1.7466	4.9577	4.6398	2.4990	3.0584	2.5076	6.9462	6.3940	6.6294
H13	2.5911	2.1180	3.9106	1.0860	4.8141	2.1523	6.2143	3.0319	2.4726	4.1299	4.4871	1.7466		4.6398	4.9577	2.4990	2.5076	3.0584	6.9462	6.6294	6.3940
H14	2.5911	3.9106	2.1180	4.8141	1.0860	6.2143	2.1523	4.4871	4.1299	2.4726	3.0319	4.9577	4.6398		1.7466	6.9462	6.3940	6.6294	2.4990	3.0584	2.5076
H15	2.5911	3.9106	2.1180	4.8141	1.0860	6.2143	2.1523	4.1299	4.4871	3.0319	2.4726	4.6398	4.9577	1.7466		6.9462	6.6294	6.3940	2.4990	2.5076	3.0584
H16	4.5267	3.4474	5.7420	2.1607	6.8983	1.0844	8.2151	3.7380	3.7380	5.9433	5.9433	2.4990	2.4990	6.9462	6.9462		1.7542	1.7542	9.0531	8.4011	8.4011
H17	4.0512	2.7608	4.9988	2.1592	6.3253	1.0863	7.4695	3.0991	2.5517	4.9086	5.2142	3.0584	2.5076	6.3940	6.6294	1.7542		1.7550	8.4011	7.6599	7.4561
H18	4.0512	2.7608	4.9988	2.1592	6.3253	1.0863	7.4695	2.5517	3.0991	5.2142	4.9086	2.5076	3.0584	6.6294	6.3940	1.7542	1.7550		8.4011	7.4561	7.6599
H19	4.5267	5.7420	3.4474	6.8983	2.1607	8.2151	1.0844	5.9433	5.9433	3.7380	3.7380	6.9462	6.9462	2.4990	2.4990	9.0531	8.4011	8.4011		1.7542	1.7542
H20	4.0512	4.9988	2.7608	6.3253	2.1592	7.4695	1.0863	4.9086	5.2142	3.0991	2.5517	6.3940	6.6294	3.0584	2.5076	8.4011	7.6599	7.4561	1.7542		1.7550
H21	4.0512	4.9988	2.7608	6.3253	2.1592	7.4695	1.0863	5.2142	4.9086	2.5517	3.0991	6.6294	6.3940	2.5076	3.0584	8.4011	7.4561	7.6599	1.7542	1.7550

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	109.018	O1	C2	H8	110.119
O1	C2	H9	110.119	O1	C3	C5	109.018
O1	C3	H10	110.119	O1	C3	H11	110.119
C2	O1	C3	111.622	C2	C4	C6	111.624
C2	C4	H12	108.528	C2	C4	H13	108.528
C3	C5	C7	111.624	C3	C5	H14	108.528
C3	C5	H15	108.528	C4	C2	H8	110.132
C4	C2	H9	110.132	C4	C6	H16	111.255
C4	C6	H17	111.016	C4	C6	H18	111.016
C5	C3	H10	110.132	C5	C3	H11	110.132
C5	C7	H19	111.255	C5	C7	H20	111.016
C5	C7	H21	111.016	C6	C4	H12	110.485
C6	C4	H13	110.485	C7	C5	H14	110.485
C7	C5	H15	110.485	H8	C2	H9	107.309
H10	C3	H11	107.309	H12	C4	H13	107.051
H14	C5	H15	107.051	H16	C6	H17	107.818
H16	C6	H18	107.818	H17	C6	H18	107.761
H19	C7	H20	107.818	H19	C7	H21	107.818
H20	C7	H21	107.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-311.733644
Energy at 298.15K	-311.749531
HF Energy	-310.327719
Nuclear repulsion energy	328.113846

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3023	3.67
2	A	3163	3003	43.88
3	A	3133	2975	8.01
4	A	3099	2942	5.75
5	A	3094	2937	4.12
6	A	3054	2899	11.90
7	A	3022	2869	81.87
8	A	1552	1474	3.85
9	A	1537	1459	4.67
10	A	1523	1446	5.40
11	A	1501	1425	0.65
12	A	1462	1388	3.03
13	A	1423	1351	1.69
14	A	1391	1321	0.01
15	A	1334	1267	2.78
16	A	1289	1223	0.09
17	A	1196	1135	5.39
18	A	1162	1103	9.00
19	A	1118	1061	7.77
20	A	971	922	6.91
21	A	934	887	7.25
22	A	928	881	0.03
23	A	765	726	0.33
24	A	486	462	0.03
25	A	337	320	0.27
26	A	283	268	0.52
27	A	167	159	0.05
28	A	118	112	0.04
29	A	48	46	0.00
30	B	3184	3023	33.13
31	B	3163	3003	20.31
32	B	3133	2974	22.06
33	B	3099	2942	66.37
34	B	3094	2937	30.86
35	B	3049	2895	74.25
36	B	3015	2862	18.15
37	B	1536	1458	4.86
38	B	1534	1457	5.76
39	B	1521	1444	9.86
40	B	1502	1426	5.45
41	B	1424	1352	13.61
42	B	1408	1337	25.93
43	B	1386	1316	12.23
44	B	1325	1258	2.53
45	B	1296	1230	5.98
46	B	1203	1142	35.57
47	B	1188	1128	135.19
48	B	1132	1075	9.13
49	B	1048	995	36.42
50	B	949	901	0.83
51	B	909	863	0.43
52	B	797	757	1.84
53	B	506	480	1.41
54	B	329	313	0.51
55	B	235	223	2.26
56	B	169	161	3.73
57	B	80	76	1.25

Unscaled Zero Point Vibrational Energy (zpe) 43242.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 41054.7 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/cc-pVTZ

A	B	C
0.18203	0.03799	0.03612

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.096
C2	0.014	1.167	0.886
C3	-0.014	-1.167	0.886
C4	0.000	2.366	-0.027
C5	0.000	-2.366	-0.027
C6	-1.255	2.426	-0.877
C7	1.255	-2.426	-0.877
H8	-0.863	1.183	1.540
H9	0.902	1.174	1.522
H10	0.863	-1.183	1.540
H11	-0.902	-1.174	1.522
H12	0.881	2.325	-0.661
H13	0.085	3.261	0.585
H14	-0.881	-2.325	-0.661
H15	-0.085	-3.261	0.585
H16	-1.248	3.292	-1.530
H17	-1.339	1.535	-1.488
H18	-2.139	2.487	-0.248
H19	1.248	-3.292	-1.530
H20	1.339	-1.535	-1.488
H21	2.139	-2.487	-0.248

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		1.4095	1.4095	2.3688	2.3688	2.8992	2.8992	2.0573	2.0563	2.0573	2.0563	2.5987	3.2983	2.5987	3.2983	3.8779	2.5803	3.2985	3.8779	2.5803	3.2985
C2	1.4095		2.3339	1.5069	3.6486	2.5104	4.1900	1.0946	1.0926	2.5830	2.5934	2.1183	2.1166	3.9225	4.4389	3.4563	2.7573	2.7688	5.2195	3.8332	4.3767
C3	1.4095	2.3339		3.6486	1.5069	4.1900	2.5104	2.5830	2.5934	1.0946	1.0926	3.9225	4.4389	2.1183	2.1166	5.2195	3.8332	4.3767	3.4563	2.7573	2.7688
C4	2.3688	1.5069	3.6486		4.7313	1.5166	5.0256	2.1449	2.1523	3.9742	3.9680	1.0868	1.0875	4.8143	5.6601	2.1620	2.1491	2.1542	5.9856	4.3755	5.3079
C5	2.3688	3.6486	1.5069	4.7313		5.0256	1.5166	3.9742	3.9680	2.1449	2.1523	4.8143	5.6601	1.0868	1.0875	5.9856	4.3755	5.3079	2.1620	2.1491	2.1542
C6	2.8992	2.5104	4.1900	1.5166	5.0256		5.4626	2.7460	3.4602	4.8326	4.3407	2.1493	2.1513	4.7702	5.9869	1.0849	1.0837	1.0869	6.2759	4.7743	6.0043
C7	2.8992	4.1900	2.5104	5.0256	1.5166	5.4626		4.8326	4.3407	2.7460	3.4602	4.7702	5.9869	2.1493	2.1513	6.2759	4.7743	6.0043	1.0849	1.0837	1.0869
H8	2.0573	1.0946	2.5830	2.1449	3.9742	2.7460	4.8326		1.7659	2.9292	2.3578	3.0323	2.4759	4.1413	4.6114	3.7448	3.0856	2.5550	5.8233	4.6272	5.0681
H9	2.0563	1.0926	2.5934	2.1523	3.9680	3.4602	4.3407	1.7659		2.3578	2.9621	2.4677	2.4286	4.4935	4.6394	4.2920	3.7703	3.7562	5.4208	4.0734	4.2510
H10	2.0573	2.5830	1.0946	3.9742	2.1449	4.8326	2.7460	2.9292	2.3578		1.7659	4.1413	4.6114	3.0323	2.4759	5.8233	4.6272	5.0681	3.7448	3.0856	2.5550
H11	2.0563	2.5934	1.0926	3.9680	2.1523	4.3407	3.4602	2.3578	2.9621	1.7659		4.4935	4.6394	2.4677	2.4286	5.4208	4.0734	4.2510	4.2920	3.7703	3.7562
H12	2.5987	2.1183	3.9225	1.0868	4.8143	2.1493	4.7702	3.0323	2.4677	4.1413	4.4935		1.7501	4.9722	5.8037	2.4948	2.4979	3.0532	5.6954	3.9737	4.9904
H13	3.2983	2.1166	4.4389	1.0875	5.6601	2.1513	5.9869	2.4759	2.4286	4.6114	4.6394	1.7501		5.8037	6.5237	2.5000	3.0502	2.4984	6.9832	5.3730	6.1603
H14	2.5987	3.9225	2.1183	4.8143	1.0868	4.7702	2.1493	4.1413	4.4935	3.0323	2.4677	4.9722	5.8037		1.7501	5.6954	3.9737	4.9904	2.4948	2.4979	3.0532
H15	3.2983	4.4389	2.1166	5.6601	1.0875	5.9869	2.1513	4.6114	4.6394	2.4759	2.4286	5.8037	6.5237	1.7501		6.9832	5.3730	6.1603	2.5000	3.0502	2.4984
H16	3.8779	3.4563	5.2195	2.1620	5.9856	1.0849	6.2759	3.7448	4.2920	5.8233	5.4208	2.4948	2.5000	5.6954	6.9832		1.7601	1.7567	7.0415	5.4771	6.8201
H17	2.5803	2.7573	3.8332	2.1491	4.3755	1.0837	4.7743	3.0856	3.7703	4.6272	4.0734	2.4979	3.0502	3.9737	5.3730	1.7601		1.7556	5.4771	4.0747	5.4604
H18	3.2985	2.7688	4.3767	2.1542	5.3079	1.0869	6.0043	2.5550	3.7562	5.0681	4.2510	3.0532	2.4984	4.9904	6.1603	1.7567	1.7556		6.8201	5.4604	6.5611
H19	3.8779	5.2195	3.4563	5.9856	2.1620	6.2759	1.0849	5.8233	5.4208	3.7448	4.2920	5.6954	6.9832	2.4948	2.5000	7.0415	5.4771	6.8201		1.7601	1.7567
H20	2.5803	3.8332	2.7573	4.3755	2.1491	4.7743	1.0837	4.6272	4.0734	3.0856	3.7703	3.9737	5.3730	2.4979	3.0502	5.4771	4.0747	5.4604	1.7601		1.7556
H21	3.2985	4.3767	2.7688	5.3079	2.1542	6.0043	1.0869	5.0681	4.2510	2.5550	3.7562	4.9904	6.1603	3.0532	2.4984	6.8201	5.4604	6.5611	1.7567	1.7556

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	108.585	O1	C2	H8	109.850
O1	C2	H9	109.887	O1	C3	C5	108.585
O1	C3	H10	109.850	O1	C3	H11	109.887
C2	O1	C3	111.772	C2	C4	C6	112.263
C2	C4	H12	108.427	C2	C4	H13	108.256
C3	C5	C7	112.263	C3	C5	H14	108.427
C3	C5	H15	108.256	C4	C2	H8	110.063
C4	C2	H9	110.768	C4	C6	H16	111.337
C4	C6	H17	110.367	C4	C6	H18	110.591
C5	C3	H10	110.063	C5	C3	H11	110.768
C5	C7	H19	111.337	C5	C7	H20	110.367
C5	C7	H21	110.591	C6	C4	H12	110.207
C6	C4	H13	110.324	C7	C5	H14	110.207
C7	C5	H15	110.324	H8	C2	H9	107.684
H10	C3	H11	107.684	H12	C4	H13	107.203
H14	C5	H15	107.203	H16	C6	H17	108.506
H16	C6	H18	107.975	H17	C6	H18	107.956
H19	C7	H20	108.506	H19	C7	H21	107.975
H20	C7	H21	107.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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