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 CISD/3-21G*

	hartrees
Energy at 0K	-194.497336
Energy at 298.15K	-194.507694
Nuclear repulsion energy	169.306044

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 CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3073	20.78
2	A	3216	3005	4.07
3	A	3202	2992	24.91
4	A	3182	2973	53.77
5	A	3178	2970	34.14
6	A	3157	2950	3.69
7	A	3137	2931	4.03
8	A	3119	2914	20.16
9	A	3112	2908	32.27
10	A	3101	2898	10.98
11	A	1771	1655	5.36
12	A	1622	1515	6.08
13	A	1618	1512	7.14
14	A	1609	1503	1.75
15	A	1595	1491	2.72
16	A	1559	1457	1.37
17	A	1516	1417	4.00
18	A	1454	1358	0.78
19	A	1417	1324	0.42
20	A	1402	1310	0.05
21	A	1389	1298	0.47
22	A	1353	1264	0.11
23	A	1265	1182	0.82
24	A	1175	1097	1.86
25	A	1106	1033	7.19
26	A	1082	1011	10.58
27	A	1052	983	0.85
28	A	1017	950	49.23
29	A	966	903	0.65
30	A	939	877	2.96
31	A	919	859	5.09
32	A	783	732	3.22
33	A	670	626	10.29
34	A	462	432	1.00
35	A	397	371	0.19
36	A	257	240	0.07
37	A	245	229	0.14
38	A	107	100	0.01
39	A	91	85	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31263.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 29212.8 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 CISD/3-21G*

A	B	C
0.58728	0.07043	0.06966

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.462	-0.225	-0.325
C2	1.427	0.346	0.284
C3	0.071	-0.306	0.476
C4	-1.041	0.446	-0.302
C5	-2.431	-0.196	-0.088
H6	3.407	0.286	-0.454
H7	2.407	-1.234	-0.718
H8	1.516	1.359	0.665
H9	0.110	-1.345	0.135
H10	-0.189	-0.317	1.541
H11	-1.063	1.491	0.023
H12	-0.788	0.441	-1.366
H13	-3.201	0.343	-0.645
H14	-2.426	-1.235	-0.425
H15	-2.699	-0.181	0.972

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3299	2.5233	3.5670	4.8991	1.0824	1.0840	2.0942	2.6447	3.2425	3.9360	3.4767	5.7006	4.9926	5.3214
C2	1.3299		1.5168	2.5388	3.9138	2.1143	2.1118	1.0865	2.1479	2.1509	2.7530	2.7633	4.7205	4.2250	4.2155
C3	2.5233	1.5168		1.5519	2.5672	3.5140	2.7828	2.2132	1.0945	1.0956	2.1722	2.1650	3.5189	2.8128	2.8162
C4	3.5670	2.5388	1.5519		1.5463	4.4536	3.8578	2.8827	2.1739	2.1694	1.0942	1.0931	2.1895	2.1823	2.1828
C5	4.8991	3.9138	2.5672	1.5463		5.8697	4.9879	4.3092	2.7983	2.7745	2.1747	2.1771	1.0923	1.0929	1.0930
H6	1.0824	2.1143	3.5140	4.4536	5.8697		1.8390	2.4452	3.7250	4.1559	4.6540	4.2954	6.6112	6.0286	6.2875
H7	1.0840	2.1118	2.7828	3.8578	4.9879	1.8390		3.0710	2.4518	3.5606	4.4734	3.6644	5.8256	4.8417	5.4798
H8	2.0942	1.0865	2.2132	2.8827	4.3092	2.4452	3.0710		3.0937	2.5460	2.6612	3.2055	5.0004	4.8441	4.4982
H9	2.6447	2.1479	1.0945	2.1739	2.7983	3.7250	2.4518	3.0937		1.7675	3.0709	2.4994	3.7977	2.6001	3.1539
H10	3.2425	2.1509	1.0956	2.1694	2.7745	4.1559	3.5606	2.5460	1.7675		2.5169	3.0627	3.7801	3.1173	2.5776
H11	3.9360	2.7530	2.1722	1.0942	2.1747	4.6540	4.4734	2.6612	3.0709	2.5169		1.7625	2.5172	3.0809	2.5240
H12	3.4767	2.7633	2.1650	1.0931	2.1771	4.2954	3.6644	3.2055	2.4994	3.0627	1.7625		2.5207	2.5259	3.0826
H13	5.7006	4.7205	3.5189	2.1895	1.0923	6.6112	5.8256	5.0004	3.7977	3.7801	2.5172	2.5207		1.7718	1.7722
H14	4.9926	4.2250	2.8128	2.1823	1.0929	6.0286	4.8417	4.8441	2.6001	3.1173	3.0809	2.5259	1.7718		1.7713
H15	5.3214	4.2155	2.8162	2.1828	1.0930	6.2875	5.4798	4.4982	3.1539	2.5776	2.5240	3.0826	1.7722	1.7713

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	124.715	C1	C2	H8	119.802
C2	C1	H6	122.099	C2	C1	H7	121.724
C2	C3	C4	111.648	C2	C3	H9	109.621
C2	C3	H10	109.792	C3	C2	H8	115.469
C3	C4	C5	111.910	C3	C4	H11	109.131
C3	C4	H12	108.639	C4	C3	H9	109.243
C4	C3	H10	108.834	C4	C5	H13	110.981
C4	C5	H14	110.373	C4	C5	H15	110.414
C5	C4	H11	109.707	C5	C4	H12	109.960
H6	C1	H7	116.177	H9	C3	H10	107.611
H11	C4	H12	107.379	H13	C5	H14	108.350
H13	C5	H15	108.379	H14	C5	H15	108.260

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-194.497566
Energy at 298.15K	-194.508023
HF Energy	-194.061724
Nuclear repulsion energy	173.080398

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 CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3073	19.63
2	A	3216	3005	3.74
3	A	3200	2990	24.76
4	A	3196	2986	30.66
5	A	3177	2969	38.07
6	A	3152	2946	18.66
7	A	3143	2937	20.50
8	A	3118	2914	9.55
9	A	3114	2910	28.83
10	A	3102	2899	20.57
11	A	1770	1654	4.44
12	A	1624	1518	4.26
13	A	1617	1511	8.24
14	A	1607	1501	2.20
15	A	1593	1489	5.79
16	A	1558	1456	1.87
17	A	1516	1417	6.40
18	A	1460	1365	1.66
19	A	1433	1339	0.75
20	A	1407	1315	0.66
21	A	1372	1282	0.50
22	A	1339	1251	1.18
23	A	1260	1178	0.65
24	A	1167	1090	4.41
25	A	1106	1034	5.58
26	A	1084	1013	9.17
27	A	1066	996	0.61
28	A	1017	950	54.48
29	A	953	890	0.76
30	A	941	880	1.04
31	A	884	826	2.49
32	A	809	756	4.01
33	A	672	628	9.58
34	A	454	424	0.41
35	A	414	387	2.24
36	A	314	294	0.16
37	A	236	221	0.16
38	A	126	118	0.02
39	A	90	84	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31297.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 29244.5 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 CISD/3-21G*

A	B	C
0.29330	0.10214	0.08601

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.068	0.585	0.113
C2	-1.187	-0.273	-0.394
C3	-0.059	-0.923	0.384
C4	1.334	-0.522	-0.175
C5	1.624	0.984	0.021
H6	-2.853	1.026	-0.488
H7	-2.040	0.879	1.156
H8	-1.243	-0.546	-1.445
H9	-0.165	-2.012	0.333
H10	-0.124	-0.632	1.437
H11	2.104	-1.111	0.332
H12	1.378	-0.772	-1.239
H13	2.600	1.249	-0.390
H14	0.860	1.586	-0.474
H15	1.619	1.233	1.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3301	2.5264	3.5890	3.7141	1.0825	1.0839	2.0943	3.2270	2.6480	4.5086	3.9421	4.7420	3.1494	3.8671
C2	1.3301		1.5170	2.5433	3.1073	2.1145	2.1116	1.0868	2.1444	2.1478	3.4730	2.7462	4.0824	2.7668	3.5116
C3	2.5264	1.5170		1.5538	2.5692	3.5164	2.7876	2.2112	1.0953	1.0946	2.1718	2.1728	3.5203	2.8065	2.8206
C4	3.5890	2.5433	1.5538		1.5457	4.4750	3.8885	2.8734	2.1743	2.1759	1.0936	1.0942	2.1879	2.1809	2.1788
C5	3.7141	3.1073	2.5692	1.5457		4.5057	3.8372	3.5646	3.5036	2.7692	2.1717	2.1748	1.0924	1.0909	1.0932
H6	1.0825	2.1145	3.5164	4.4750	4.5057		1.8392	2.4451	4.1387	3.7282	5.4598	4.6578	5.4588	3.7551	4.7446
H7	1.0839	2.1116	2.7876	3.8885	3.8372	1.8392		3.0709	3.5431	2.4566	4.6708	4.4882	4.9054	3.4011	3.6766
H8	2.0943	1.0868	2.2112	2.8734	3.5646	2.4451	3.0709		2.5446	3.0928	3.8312	2.6386	4.3712	3.1480	4.2136
H9	3.2270	2.1444	1.0953	2.1743	3.5036	4.1387	3.5431	2.5446		1.7681	2.4416	2.5282	4.3371	3.8275	3.7787
H10	2.6480	2.1478	1.0946	2.1759	2.7692	3.7282	2.4566	3.0928	1.7681		2.5327	3.0716	3.7811	3.0880	2.5760
H11	4.5086	3.4730	2.1718	1.0936	2.1717	5.4598	4.6708	3.8312	2.4416	2.5327		1.7633	2.5177	3.0772	2.5096
H12	3.9421	2.7462	2.1728	1.0942	2.1748	4.6578	4.4882	2.6386	2.5282	3.0716	1.7633		2.5101	2.5321	3.0788
H13	4.7420	4.0824	3.5203	2.1879	1.0924	5.4588	4.9054	4.3712	4.3371	3.7811	2.5177	2.5101		1.7745	1.7722
H14	3.1494	2.7668	2.8065	2.1809	1.0909	3.7551	3.4011	3.1480	3.8275	3.0880	3.0772	2.5321	1.7745		1.7694
H15	3.8671	3.5116	2.8206	2.1788	1.0932	4.7446	3.6766	4.2136	3.7787	2.5760	2.5096	3.0788	1.7722	1.7694

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	124.966	C1	C2	H8	119.774
C2	C1	H6	122.100	C2	C1	H7	121.699
C2	C3	C4	111.828	C2	C3	H9	109.281
C2	C3	H10	109.597	C3	C2	H8	115.257
C3	C4	C5	111.976	C3	C4	H11	109.002
C3	C4	H12	109.046	C4	C3	H9	109.099
C4	C3	H10	109.262	C4	C5	H13	110.898
C4	C5	H14	110.431	C4	C5	H15	110.130
C5	C4	H11	109.546	C5	C4	H12	109.754
H6	C1	H7	116.200	H9	C3	H10	107.680
H11	C4	H12	107.403	H13	C5	H14	108.733
H13	C5	H15	108.362	H14	C5	H15	108.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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