CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-195.525092
Energy at 298.15K	-195.535345
HF Energy	-195.062047
Nuclear repulsion energy	168.257099

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3094	27.21
2	A	3166	3008	5.76
3	A	3148	2991	36.42
4	A	3140	2984	38.82
5	A	3137	2981	51.23
6	A	3097	2943	26.80
7	A	3069	2916	6.55
8	A	3053	2901	28.32
9	A	3048	2896	39.05
10	A	3025	2874	20.27
11	A	1696	1611	4.07
12	A	1580	1501	5.23
13	A	1573	1495	6.48
14	A	1568	1489	0.94
15	A	1556	1478	1.76
16	A	1514	1438	0.82
17	A	1484	1410	2.61
18	A	1429	1358	0.96
19	A	1374	1306	0.56
20	A	1361	1293	0.04
21	A	1359	1291	1.61
22	A	1319	1253	0.08
23	A	1244	1182	0.58
24	A	1154	1096	1.27
25	A	1087	1033	3.48
26	A	1065	1012	2.04
27	A	1035	984	18.52
28	A	974	926	1.06
29	A	939	893	40.92
30	A	919	873	4.75
31	A	907	862	1.73
32	A	768	730	2.40
33	A	649	616	8.77
34	A	447	424	0.91
35	A	391	371	0.15
36	A	249	237	0.02
37	A	237	225	0.11
38	A	104	99	0.01
39	A	92	88	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30607.0 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 29079.7 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/6-31G

A	B	C
0.58972	0.06931	0.06841

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.494	-0.237	-0.312
C2	1.429	0.359	0.271
C3	0.072	-0.290	0.467
C4	-1.060	0.443	-0.301
C5	-2.445	-0.205	-0.082
H6	3.445	0.277	-0.442
H7	2.445	-1.265	-0.675
H8	1.520	1.393	0.621
H9	0.119	-1.339	0.129
H10	-0.183	-0.312	1.541
H11	-1.088	1.498	0.017
H12	-0.813	0.444	-1.375
H13	-3.227	0.328	-0.641
H14	-2.441	-1.253	-0.417
H15	-2.718	-0.191	0.984

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3527	2.5443	3.6189	4.9449	1.0891	1.0913	2.1158	2.6556	3.2563	3.9939	3.5396	5.7584	5.0397	5.3706
C2	1.3527		1.5168	2.5559	3.9314	2.1399	2.1368	1.0949	2.1503	2.1589	2.7746	2.7827	4.7450	4.2488	4.2435
C3	2.5443	1.5168		1.5526	2.5784	3.5387	2.8077	2.2251	1.1035	1.1042	2.1788	2.1711	3.5350	2.8331	2.8394
C4	3.6189	2.5559	1.5526		1.5449	4.5108	3.9170	2.9004	2.1799	2.1758	1.1025	1.1016	2.1964	2.1899	2.1908
C5	4.9449	3.9314	2.5784	1.5449		5.9213	5.0387	4.3328	2.8116	2.7866	2.1804	2.1812	1.0989	1.0997	1.0998
H6	1.0891	2.1399	3.5387	4.5108	5.9213		1.8532	2.4658	3.7424	4.1760	4.7171	4.3623	6.6756	6.0820	6.3429
H7	1.0913	2.1368	2.8077	3.9170	5.0387	1.8532		3.0984	2.4623	3.5670	4.5382	3.7444	5.8913	4.8928	5.5278
H8	2.1158	1.0949	2.2251	2.9004	4.3328	2.4658	3.0984		3.1099	2.5788	2.6794	3.2137	5.0264	4.8753	4.5385
H9	2.6556	2.1503	1.1035	2.1799	2.8116	3.7424	2.4623	3.1099		1.7721	3.0856	2.5117	3.8165	2.6188	3.1772
H10	3.2563	2.1589	1.1042	2.1758	2.7866	4.1760	3.5670	2.5788	1.7721		2.5336	3.0772	3.7998	3.1335	2.5984
H11	3.9939	2.7746	2.1788	1.1025	2.1804	4.7171	4.5382	2.6794	3.0856	2.5336		1.7675	2.5258	3.0963	2.5385
H12	3.5396	2.7827	2.1711	1.1016	2.1812	4.3623	3.7444	3.2137	2.5117	3.0772	1.7675		2.5261	2.5392	3.0973
H13	5.7584	4.7450	3.5350	2.1964	1.0989	6.6756	5.8913	5.0264	3.8165	3.7998	2.5258	2.5261		1.7791	1.7797
H14	5.0397	4.2488	2.8331	2.1899	1.0997	6.0820	4.8928	4.8753	2.6188	3.1335	3.0963	2.5392	1.7791		1.7791
H15	5.3706	4.2435	2.8394	2.1908	1.0998	6.3429	5.5278	4.5385	3.1772	2.5984	2.5385	3.0973	1.7797	1.7791

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	124.814	C1	C2	H8	119.261
C2	C1	H6	122.034	C2	C1	H7	121.557
C2	C3	C4	112.750	C2	C3	H9	109.283
C2	C3	H10	109.915	C3	C2	H8	115.916
C3	C4	C5	112.692	C3	C4	H11	109.112
C3	C4	H12	108.574	C4	C3	H9	109.146
C4	C3	H10	108.786	C4	C5	H13	111.234
C4	C5	H14	110.669	C4	C5	H15	110.738
C5	C4	H11	109.761	C5	C4	H12	109.883
H6	C1	H7	116.409	H9	C3	H10	106.781
H11	C4	H12	106.627	H13	C5	H14	108.033
H13	C5	H15	108.082	H14	C5	H15	107.962

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-195.525040
Energy at 298.15K	-195.535373
HF Energy	-195.061546
Nuclear repulsion energy	171.823575

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3093	25.85
2	A	3166	3008	5.65
3	A	3151	2994	39.60
4	A	3144	2987	36.00
5	A	3136	2980	36.49
6	A	3093	2938	31.46
7	A	3077	2924	33.75
8	A	3057	2904	22.55
9	A	3046	2894	28.11
10	A	3028	2877	26.78
11	A	1695	1610	3.24
12	A	1579	1501	5.03
13	A	1572	1494	7.14
14	A	1567	1489	1.20
15	A	1554	1476	4.05
16	A	1514	1438	1.10
17	A	1484	1410	4.82
18	A	1434	1362	3.50
19	A	1399	1330	0.78
20	A	1366	1298	0.85
21	A	1339	1273	0.18
22	A	1300	1236	1.14
23	A	1240	1178	0.48
24	A	1140	1083	4.56
25	A	1103	1048	1.45
26	A	1056	1003	3.42
27	A	1035	984	17.10
28	A	954	906	3.22
29	A	939	892	42.16
30	A	922	876	0.37
31	A	879	836	1.53
32	A	800	760	3.16
33	A	650	618	8.07
34	A	440	419	0.39
35	A	405	385	1.84
36	A	300	285	0.14
37	A	231	219	0.12
38	A	119	113	0.02
39	A	87	83	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30628.7 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 29100.4 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 MP2=FULL/6-31G

A	B	C
0.29406	0.09941	0.08416

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.107	0.579	0.123
C2	-1.190	-0.263	-0.408
C3	-0.063	-0.922	0.366
C4	1.346	-0.522	-0.157
C5	1.652	0.982	0.020
H6	-2.896	1.028	-0.478
H7	-2.094	0.842	1.182
H8	-1.238	-0.501	-1.476
H9	-0.168	-2.019	0.309
H10	-0.145	-0.647	1.431
H11	2.103	-1.118	0.379
H12	1.425	-0.795	-1.222
H13	2.660	1.225	-0.344
H14	0.928	1.597	-0.530
H15	1.596	1.264	1.082

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3530	2.5471	3.6352	3.7813	1.0892	1.0912	2.1160	3.2467	2.6578	4.5461	4.0212	4.8325	3.2668	3.8859
C2	1.3530		1.5175	2.5623	3.1322	2.1403	2.1366	1.0953	2.1542	2.1500	3.4923	2.7905	4.1281	2.8219	3.5094
C3	2.5471	1.5175		1.5551	2.5850	3.5411	2.8111	2.2244	1.1034	1.1036	2.1751	2.1799	3.5390	2.8512	2.8360
C4	3.6352	2.5623	1.5551		1.5450	4.5283	3.9359	2.9013	2.1791	2.1818	1.1016	1.1026	2.1939	2.1926	2.1882
C5	3.7813	3.1322	2.5850	1.5450		4.5755	3.9247	3.5756	3.5208	2.8054	2.1768	2.1795	1.0990	1.0981	1.1002
H6	1.0892	2.1403	3.5411	4.5283	4.5755		1.8534	2.4661	4.1644	3.7446	5.5073	4.7484	5.5610	3.8667	4.7616
H7	1.0912	2.1366	2.8111	3.9359	3.9247	1.8534		3.0984	3.5573	2.4655	4.7015	4.5656	5.0077	3.5549	3.7160
H8	2.1160	1.0953	2.2244	2.9013	3.5756	2.4661	3.0984		2.5755	3.1092	3.8705	2.6909	4.4099	3.1600	4.2057
H9	3.2467	2.1542	1.1034	2.1791	3.5208	4.1644	3.5573	2.5755		1.7726	2.4445	2.5260	4.3522	3.8703	3.8058
H10	2.6578	2.1500	1.1036	2.1818	2.8054	3.7446	2.4655	3.1092	1.7726		2.5265	3.0867	3.8105	3.1676	2.6082
H11	4.5461	3.4923	2.1751	1.1016	2.1768	5.5073	4.7015	3.8705	2.4445	2.5265		1.7684	2.5136	3.0946	2.5342
H12	4.0212	2.7905	2.1799	1.1026	2.1795	4.7484	4.5656	2.6909	2.5260	3.0867	1.7684		2.5245	2.5389	3.0946
H13	4.8325	4.1281	3.5390	2.1939	1.0990	5.5610	5.0077	4.4099	4.3522	3.8105	2.5136	2.5245		1.7810	1.7797
H14	3.2668	2.8219	2.8512	2.1926	1.0981	3.8667	3.5549	3.1600	3.8703	3.1676	3.0946	2.5389	1.7810		1.7770
H15	3.8859	3.5094	2.8360	2.1882	1.1002	4.7616	3.7160	4.2057	3.8058	2.6082	2.5342	3.0946	1.7797	1.7770

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	124.989	C1	C2	H8	119.234
C2	C1	H6	122.049	C2	C1	H7	121.524
C2	C3	C4	112.999	C2	C3	H9	109.545
C2	C3	H10	109.207	C3	C2	H8	115.776
C3	C4	C5	112.993	C3	C4	H11	108.713
C3	C4	H12	109.025	C4	C3	H9	108.916
C4	C3	H10	109.116	C4	C5	H13	111.023
C4	C5	H14	110.976	C4	C5	H15	110.503
C5	C4	H11	109.530	C5	C4	H12	109.681
H6	C1	H7	116.427	H9	C3	H10	106.872
H11	C4	H12	106.698	H13	C5	H14	108.313
H13	C5	H15	108.041	H14	C5	H15	107.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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