CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-196.149437
Energy at 298.15K	-196.159714
HF Energy	-195.211952
Nuclear repulsion energy	171.302200

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	3278	3112	11.83
2	A	3201	3039	2.88
3	A	3184	3023	17.18
4	A	3165	3005	26.58
5	A	3159	2999	37.46
6	A	3126	2968	16.20
7	A	3103	2946	5.80
8	A	3090	2934	40.17
9	A	3087	2931	11.60
10	A	3067	2912	14.02
11	A	1713	1627	9.07
12	A	1532	1455	6.60
13	A	1527	1450	7.21
14	A	1516	1440	1.14
15	A	1500	1424	3.62
16	A	1472	1398	1.55
17	A	1423	1351	2.96
18	A	1391	1321	0.66
19	A	1345	1277	0.60
20	A	1332	1265	0.15
21	A	1303	1237	1.13
22	A	1281	1216	0.17
23	A	1211	1150	0.24
24	A	1136	1078	1.21
25	A	1091	1035	1.28
26	A	1052	998	10.73
27	A	1040	987	8.90
28	A	977	927	0.87
29	A	960	911	36.37
30	A	908	863	5.07
31	A	884	839	0.72
32	A	759	721	2.21
33	A	662	628	9.47
34	A	438	416	1.22
35	A	388	369	0.18
36	A	264	250	0.01
37	A	235	223	0.09
38	A	105	99	0.04
39	A	96	91	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30499.2 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 28956.0 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
0.60446	0.07225	0.07142

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.449	-0.225	-0.303
C2	1.395	0.346	0.270
C3	0.067	-0.302	0.444
C4	-1.036	0.442	-0.291
C5	-2.395	-0.197	-0.080
H6	3.385	0.298	-0.412
H7	2.404	-1.234	-0.680
H8	1.479	1.361	0.631
H9	0.114	-1.330	0.090
H10	-0.184	-0.337	1.504
H11	-1.060	1.475	0.051
H12	-0.797	0.468	-1.351
H13	-3.171	0.343	-0.613
H14	-2.396	-1.224	-0.435
H15	-2.656	-0.210	0.974

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3288	2.4987	3.5492	4.8494	1.0768	1.0784	2.0809	2.6136	3.1963	3.9152	3.4811	5.6576	4.9491	5.2625
C2	1.3288		1.4887	2.4976	3.8450	2.1034	2.1017	1.0805	2.1175	2.1180	2.7111	2.7295	4.6511	4.1638	4.1492
C3	2.4987	1.4887		1.5198	2.5186	3.4789	2.7562	2.1899	1.0883	1.0900	2.1397	2.1355	3.4661	2.7726	2.7747
C4	3.5492	2.4976	1.5198		1.5160	4.4251	3.8468	2.8322	2.1467	2.1345	1.0878	1.0871	2.1611	2.1553	2.1554
C5	4.8494	3.8450	2.5186	1.5160		5.8099	4.9458	4.2357	2.7576	2.7234	2.1436	2.1467	1.0853	1.0862	1.0863
H6	1.0768	2.1034	3.4789	4.4251	5.8099		1.8389	2.4185	3.6877	4.1003	4.6208	4.2893	6.5589	5.9775	6.2179
H7	1.0784	2.1017	2.7562	3.8468	4.9458	1.8389		3.0513	2.4179	3.5033	4.4576	3.6871	5.7940	4.8060	5.4207
H8	2.0809	1.0805	2.1899	2.8322	4.2357	2.4185	3.0513		3.0656	2.5328	2.6066	3.1474	4.9201	4.7786	4.4363
H9	2.6136	2.1175	1.0883	2.1467	2.7576	3.6877	2.4179	3.0656		1.7531	3.0403	2.4776	3.7526	2.5663	3.1154
H10	3.1963	2.1180	1.0900	2.1345	2.7234	4.1003	3.5033	2.5328	1.7531		2.4822	3.0291	3.7237	3.0723	2.5308
H11	3.9152	2.7111	2.1397	1.0878	2.1436	4.6208	4.4576	2.6066	3.0403	2.4822		1.7459	2.4859	3.0503	2.4969
H12	3.4811	2.7295	2.1355	1.0871	2.1467	4.2893	3.6871	3.1474	2.4776	3.0291	1.7459		2.4890	2.5014	3.0524
H13	5.6576	4.6511	3.4661	2.1611	1.0853	6.5589	5.7940	4.9201	3.7526	3.7237	2.4859	2.4890		1.7571	1.7575
H14	4.9491	4.1638	2.7726	2.1553	1.0862	5.9775	4.8060	4.7786	2.5663	3.0723	3.0503	2.5014	1.7571		1.7557
H15	5.2625	4.1492	2.7747	2.1554	1.0863	6.2179	5.4207	4.4363	3.1154	2.5308	2.4969	3.0524	1.7575	1.7557

picture of 1-pentene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.855	C1	C2	H8	119.104
C2	C1	H6	121.582	C2	C1	H7	121.291
C2	C3	C4	112.229	C2	C3	H9	109.527
C2	C3	H10	109.467	C3	C2	H8	116.034
C3	C4	C5	112.125	C3	C4	H11	109.157
C3	C4	H12	108.868	C4	C3	H9	109.677
C4	C3	H10	108.622	C4	C5	H13	111.279
C4	C5	H14	110.760	C4	C5	H15	110.764
C5	C4	H11	109.730	C5	C4	H12	110.023
H6	C1	H7	117.127	H9	C3	H10	107.185
H11	C4	H12	106.786	H13	C5	H14	108.023
H13	C5	H15	108.057	H14	C5	H15	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-196.149667
Energy at 298.15K	-196.160011
HF Energy	-195.210649
Nuclear repulsion energy	175.059131

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	3277	3111	10.95
2	A	3199	3037	2.67
3	A	3177	3016	17.12
4	A	3170	3010	25.05
5	A	3159	2999	29.17
6	A	3120	2962	21.05
7	A	3112	2954	25.21
8	A	3089	2933	22.37
9	A	3082	2927	16.71
10	A	3071	2916	19.40
11	A	1712	1625	7.09
12	A	1532	1454	3.71
13	A	1525	1448	9.34
14	A	1512	1436	0.63
15	A	1499	1423	8.08
16	A	1471	1397	1.85
17	A	1425	1353	5.76
18	A	1385	1315	1.60
19	A	1367	1298	0.39
20	A	1332	1264	0.75
21	A	1302	1236	0.42
22	A	1275	1211	1.25
23	A	1206	1145	0.19
24	A	1117	1060	0.93
25	A	1098	1043	4.83
26	A	1043	990	15.57
27	A	1027	975	1.65
28	A	960	911	38.66
29	A	955	906	0.16
30	A	897	852	0.37
31	A	887	842	2.27
32	A	786	746	3.55
33	A	658	625	9.01
34	A	436	414	0.31
35	A	394	374	1.59
36	A	307	291	0.22
37	A	236	224	0.04
38	A	120	114	0.04
39	A	88	83	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30503.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 28959.9 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 MP2=FULL/cc-pVTZ

A	B	C
0.30138	0.10457	0.08815

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.052	0.576	0.117
C2	-1.164	-0.273	-0.393
C3	-0.055	-0.909	0.370
C4	1.318	-0.510	-0.162
C5	1.601	0.969	0.017
H6	-2.829	1.008	-0.489
H7	-2.016	0.851	1.159
H8	-1.229	-0.524	-1.443
H9	-0.155	-1.992	0.314
H10	-0.133	-0.633	1.420
H11	2.079	-1.094	0.349
H12	1.380	-0.773	-1.216
H13	2.583	1.233	-0.362
H14	0.862	1.572	-0.502
H15	1.564	1.239	1.070

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3301	2.5011	3.5510	3.6750	1.0763	1.0781	2.0784	3.1987	2.6151	4.4614	3.9204	4.7051	3.1411	3.7973
C2	1.3301		1.4888	2.5035	3.0585	2.1032	2.0975	1.0811	2.1152	2.1167	3.4264	2.7195	4.0378	2.7424	3.4447
C3	2.5011	1.4888		1.5252	2.5285	3.4798	2.7511	2.1936	1.0891	1.0891	2.1419	2.1429	3.4756	2.7849	2.7792
C4	3.5510	2.5035	1.5252		1.5165	4.4278	3.8357	2.8505	2.1429	2.1503	1.0871	1.0886	2.1626	2.1579	2.1530
C5	3.6750	3.0585	2.5285	1.5165		4.4585	3.7948	3.5167	3.4554	2.7461	2.1439	2.1461	1.0851	1.0853	1.0870
H6	1.0763	2.1032	3.4798	4.4278	4.4585		1.8439	2.4120	4.0987	3.6884	5.4045	4.6272	5.4174	3.7338	4.6666
H7	1.0781	2.0975	2.7511	3.8357	3.7948	1.8439		3.0462	3.5020	2.4116	4.6057	4.4509	4.8589	3.4005	3.6022
H8	2.0784	1.0811	2.1936	2.8505	3.5167	2.4120	3.0462		2.5291	3.0674	3.8047	2.6298	4.3335	3.1065	4.1495
H9	3.1987	2.1152	1.0891	2.1429	3.4554	4.0987	3.5020	2.5291		1.7529	2.4076	2.4866	4.2838	3.7951	3.7369
H10	2.6151	2.1167	1.0891	2.1503	2.7461	3.6884	2.4116	3.0674	1.7529		2.5010	3.0431	3.7461	3.0895	2.5506
H11	4.4614	3.4264	2.1419	1.0871	2.1439	5.4045	4.6057	3.8047	2.4076	2.5010		1.7443	2.4848	3.0516	2.4957
H12	3.9204	2.7195	2.1429	1.0886	2.1461	4.6272	4.4509	2.6298	2.4866	3.0431	1.7443		2.4900	2.5053	3.0508
H13	4.7051	4.0378	3.4756	2.1626	1.0851	5.4174	4.8589	4.3335	4.2838	3.7461	2.4848	2.4900		1.7589	1.7573
H14	3.1411	2.7424	2.7849	2.1579	1.0853	3.7338	3.4005	3.1065	3.7951	3.0895	3.0516	2.5053	1.7589		1.7527
H15	3.7973	3.4447	2.7792	2.1530	1.0870	4.6666	3.6022	4.1495	3.7369	2.5506	2.4957	3.0508	1.7573	1.7527

picture of 1-pentene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.972	C1	C2	H8	118.716
C2	C1	H6	121.496	C2	C1	H7	120.792
C2	C3	C4	112.326	C2	C3	H9	109.292
C2	C3	H10	109.406	C3	C2	H8	116.308
C3	C4	C5	112.463	C3	C4	H11	109.007
C3	C4	H12	108.992	C4	C3	H9	108.967
C4	C3	H10	109.547	C4	C5	H13	111.378
C4	C5	H14	110.991	C4	C5	H15	110.489
C5	C4	H11	109.766	C5	C4	H12	109.847
H6	C1	H7	117.712	H9	C3	H10	107.166
H11	C4	H12	106.588	H13	C5	H14	108.272
H13	C5	H15	107.999	H14	C5	H15	107.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₂CHCH₂CH₂CH₃ (1-pentene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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 CH2CHCH2CH2CH3 (1-pentene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CH₂CHCH₂CH₂CH₃ (1-pentene)