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 QCISD/6-31+G**

	hartrees
Energy at 0K	-195.941083
Energy at 298.15K	-195.951313
HF Energy	-195.160783
Nuclear repulsion energy	169.727504

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3118	20.70
2	A	3210	3034	5.02
3	A	3196	3022	28.18
4	A	3171	2998	41.15
5	A	3166	2994	60.38
6	A	3134	2963	24.43
7	A	3114	2944	3.72
8	A	3088	2919	21.78
9	A	3086	2917	54.12
10	A	3070	2903	17.28
11	A	1736	1641	9.38
12	A	1552	1468	5.36
13	A	1544	1460	6.13
14	A	1539	1455	0.58
15	A	1531	1448	2.55
16	A	1497	1415	0.85
17	A	1463	1383	1.94
18	A	1431	1353	0.20
19	A	1357	1283	0.75
20	A	1346	1273	0.36
21	A	1329	1256	3.62
22	A	1297	1227	0.19
23	A	1229	1162	0.26
24	A	1146	1083	0.88
25	A	1091	1032	1.52
26	A	1055	998	2.97
27	A	1023	967	20.12
28	A	978	925	0.87
29	A	929	878	42.35
30	A	911	861	3.41
31	A	895	846	0.66
32	A	759	717	1.14
33	A	643	608	10.71
34	A	440	416	1.05
35	A	390	369	0.27
36	A	251	237	0.02
37	A	233	221	0.10
38	A	104	98	0.04
39	A	97	92	0.07

Unscaled Zero Point Vibrational Energy (zpe) 30663.8 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 28989.5 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 QCISD/6-31+G**

A	B	C
0.60544	0.07056	0.06949

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.478	-0.228	-0.304
C2	1.413	0.353	0.268
C3	0.070	-0.302	0.444
C4	-1.053	0.445	-0.289
C5	-2.423	-0.201	-0.080
H6	3.420	0.294	-0.413
H7	2.435	-1.246	-0.675
H8	1.500	1.377	0.626
H9	0.118	-1.335	0.086
H10	-0.176	-0.348	1.512
H11	-1.079	1.483	0.057
H12	-0.816	0.477	-1.357
H13	-3.204	0.345	-0.612
H14	-2.427	-1.231	-0.442
H15	-2.687	-0.218	0.980

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3413	2.5230	3.5945	4.9063	1.0824	1.0841	2.0972	2.6354	3.2185	3.9637	3.5303	5.7193	5.0085	5.3228
C2	1.3413		1.5051	2.5297	3.8915	2.1200	2.1193	1.0877	2.1355	2.1369	2.7443	2.7619	4.7003	4.2145	4.2011
C3	2.5230	1.5051		1.5345	2.5491	3.5091	2.7821	2.2125	1.0948	1.0967	2.1578	2.1534	3.5002	2.8077	2.8100
C4	3.5945	2.5297	1.5345		1.5290	4.4767	3.8952	2.8670	2.1631	2.1539	1.0951	1.0943	2.1776	2.1727	2.1733
C5	4.9063	3.8915	2.5491	1.5290		5.8731	5.0049	4.2862	2.7879	2.7570	2.1591	2.1615	1.0917	1.0927	1.0928
H6	1.0824	2.1200	3.5091	4.4767	5.8731		1.8465	2.4371	3.7153	4.1295	4.6767	4.3440	6.6269	6.0424	6.2851
H7	1.0841	2.1193	2.7821	3.8952	5.0049	1.8465		3.0735	2.4402	3.5229	4.5092	3.7430	5.8598	4.8677	5.4807
H8	2.0972	1.0877	2.2125	2.8670	4.2862	2.4371	3.0735		3.0910	2.5631	2.6423	3.1787	4.9717	4.8332	4.4945
H9	2.6354	2.1355	1.0948	2.1631	2.7879	3.7153	2.4402	3.0910		1.7595	3.0623	2.4982	3.7880	2.6015	3.1496
H10	3.2185	2.1369	1.0967	2.1539	2.7570	4.1295	3.5229	2.5631	1.7595		2.5070	3.0532	3.7626	3.1087	2.5697
H11	3.9637	2.7443	2.1578	1.0951	2.1591	4.6767	4.5092	2.6423	3.0623	2.5070		1.7548	2.5017	3.0719	2.5173
H12	3.5303	2.7619	2.1534	1.0943	2.1615	4.3440	3.7430	3.1787	2.4982	3.0532	1.7548		2.5044	2.5199	3.0738
H13	5.7193	4.7003	3.5002	2.1776	1.0917	6.6269	5.8598	4.9717	3.7880	3.7626	2.5017	2.5044		1.7662	1.7666
H14	5.0085	4.2145	2.8077	2.1727	1.0927	6.0424	4.8677	4.8332	2.6015	3.1087	3.0719	2.5199	1.7662		1.7661
H15	5.3228	4.2011	2.8100	2.1733	1.0928	6.2851	5.4807	4.4945	3.1496	2.5697	2.5173	3.0738	1.7666	1.7661

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	124.746	C1	C2	H8	119.024
C2	C1	H6	121.645	C2	C1	H7	121.433
C2	C3	C4	112.660	C2	C3	H9	109.438
C2	C3	H10	109.433	C3	C2	H8	116.225
C3	C4	C5	112.630	C3	C4	H11	109.141
C3	C4	H12	108.854	C4	C3	H9	109.577
C4	C3	H10	108.749	C4	C5	H13	111.297
C4	C5	H14	110.844	C4	C5	H15	110.886
C5	C4	H11	109.623	C5	C4	H12	109.860
H6	C1	H7	116.922	H9	C3	H10	106.811
H11	C4	H12	106.544	H13	C5	H14	107.907
H13	C5	H15	107.944	H14	C5	H15	107.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-195.940724
Energy at 298.15K	-195.951038
HF Energy	-195.159809
Nuclear repulsion energy	173.132533

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3117	20.01
2	A	3209	3033	4.78
3	A	3192	3017	28.83
4	A	3180	3006	42.00
5	A	3166	2993	45.07
6	A	3130	2959	34.44
7	A	3121	2950	24.89
8	A	3091	2922	18.69
9	A	3084	2916	44.25
10	A	3075	2907	25.18
11	A	1736	1641	7.49
12	A	1551	1466	3.75
13	A	1544	1460	8.17
14	A	1537	1453	0.45
15	A	1528	1445	4.83
16	A	1496	1415	0.78
17	A	1465	1385	4.58
18	A	1417	1339	2.51
19	A	1393	1317	1.92
20	A	1347	1273	0.92
21	A	1320	1248	0.46
22	A	1286	1216	1.20
23	A	1224	1157	0.34
24	A	1127	1066	2.88
25	A	1104	1044	2.75
26	A	1040	983	3.26
27	A	1026	970	16.75
28	A	956	904	0.91
29	A	928	877	44.79
30	A	906	857	0.19
31	A	883	834	1.59
32	A	790	747	1.96
33	A	641	606	9.52
34	A	440	416	0.36
35	A	397	375	1.28
36	A	301	284	0.19
37	A	231	218	0.04
38	A	122	115	0.03
39	A	91	86	0.08

Unscaled Zero Point Vibrational Energy (zpe) 30682.8 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 29007.6 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 QCISD/6-31+G**

A	B	C
0.30413	0.09965	0.08504

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.112	0.558	0.127
C2	-1.176	-0.237	-0.411
C3	-0.065	-0.903	0.356
C4	1.334	-0.520	-0.154
C5	1.658	0.963	0.029
H6	-2.891	1.008	-0.476
H7	-2.125	0.778	1.188
H8	-1.200	-0.429	-1.482
H9	-0.182	-1.990	0.280
H10	-0.151	-0.647	1.417
H11	2.077	-1.124	0.376
H12	1.415	-0.788	-1.214
H13	2.668	1.188	-0.320
H14	0.960	1.593	-0.525
H15	1.596	1.244	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3411	2.5262	3.6221	3.7935	1.0825	1.0841	2.0969	3.2010	2.6387	4.5212	4.0064	4.8423	3.3068	3.8904
C2	1.3411		1.5059	2.5389	3.1086	2.1200	2.1189	1.0882	2.1312	2.1356	3.4623	2.7677	4.1003	2.8143	3.4797
C3	2.5262	1.5059		1.5371	2.5607	3.5118	2.7867	2.2116	1.0957	1.0951	2.1530	2.1599	3.5069	2.8381	2.8104
C4	3.6221	2.5389	1.5371		1.5292	4.5044	3.9309	2.8620	2.1554	2.1656	1.0942	1.0954	2.1740	2.1775	2.1711
C5	3.7935	3.1086	2.5607	1.5292		4.5774	3.9609	3.5194	3.4882	2.7914	2.1564	2.1600	1.0918	1.0912	1.0932
H6	1.0825	2.1200	3.5118	4.5044	4.5774		1.8465	2.4367	4.1111	3.7185	5.4727	4.7235	5.5640	3.8956	4.7559
H7	1.0841	2.1189	2.7867	3.9309	3.9609	1.8465		3.0733	3.5023	2.4452	4.6832	4.5554	5.0410	3.6214	3.7510
H8	2.0969	1.0882	2.2116	2.8620	3.5194	2.4367	3.0733		2.5652	3.0905	3.8303	2.6529	4.3500	3.1089	4.1466
H9	3.2010	2.1312	1.0957	2.1554	3.4882	4.1111	3.5023	2.5652		1.7598	2.4208	2.4952	4.3107	3.8454	3.7770
H10	2.6387	2.1356	1.0951	2.1656	2.7914	3.7185	2.4452	3.0905	1.7598		2.5050	3.0645	3.7858	3.1657	2.5962
H11	4.5212	3.4623	2.1530	1.0942	2.1564	5.4727	4.6832	3.8303	2.4208	2.5050		1.7541	2.4860	3.0721	2.5179
H12	4.0064	2.7677	2.1599	1.0954	2.1600	4.7235	4.5554	2.6529	2.4952	3.0645	1.7541		2.5043	2.5190	3.0717
H13	4.8423	4.1003	3.5069	2.1740	1.0918	5.5640	5.0410	4.3500	4.3107	3.7858	2.4860	2.5043		1.7669	1.7669
H14	3.3068	2.8143	2.8381	2.1775	1.0912	3.8956	3.6214	3.1089	3.8454	3.1657	3.0721	2.5190	1.7669		1.7642
H15	3.8904	3.4797	2.8104	2.1711	1.0932	4.7559	3.7510	4.1466	3.7770	2.5962	2.5179	3.0717	1.7669	1.7642

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	124.977	C1	C2	H8	118.974
C2	C1	H6	121.663	C2	C1	H7	121.419
C2	C3	C4	113.087	C2	C3	H9	108.988
C2	C3	H10	109.368	C3	C2	H8	116.048
C3	C4	C5	113.258	C3	C4	H11	108.643
C3	C4	H12	109.111	C4	C3	H9	108.742
C4	C3	H10	109.573	C4	C5	H13	110.988
C4	C5	H14	111.303	C4	C5	H15	110.674
C5	C4	H11	109.455	C5	C4	H12	109.670
H6	C1	H7	116.917	H9	C3	H10	106.891
H11	C4	H12	106.475	H13	C5	H14	108.072
H13	C5	H15	107.929	H14	C5	H15	107.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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