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/STO-3G

	hartrees
Energy at 0K	-193.097623
Energy at 298.15K	-193.107594
HF Energy	-192.814893
Nuclear repulsion energy	167.181103

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3149	0.59
2	A	3554	3099	4.88
3	A	3553	3098	3.37
4	A	3519	3068	6.30
5	A	3507	3058	1.44
6	A	3501	3052	2.13
7	A	3456	3013	5.88
8	A	3404	2968	6.77
9	A	3391	2957	2.88
10	A	3373	2941	3.71
11	A	1826	1592	0.16
12	A	1745	1521	0.31
13	A	1736	1514	1.47
14	A	1724	1503	0.12
15	A	1707	1488	0.70
16	A	1625	1417	0.27
17	A	1614	1407	1.97
18	A	1567	1367	0.81
19	A	1470	1282	0.12
20	A	1456	1269	9.97
21	A	1424	1242	9.86
22	A	1411	1231	0.13
23	A	1316	1147	0.68
24	A	1240	1081	0.38
25	A	1175	1024	0.19
26	A	1142	996	2.44
27	A	1132	987	1.51
28	A	1044	910	0.90
29	A	995	868	11.79
30	A	985	859	1.85
31	A	967	843	0.09
32	A	816	711	2.72
33	A	677	590	2.91
34	A	450	392	0.50
35	A	397	346	0.04
36	A	247	215	0.04
37	A	238	207	0.03
38	A	102	89	0.01
39	A	86	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33590.6 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 29287.6 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 MP2/STO-3G

A	B	C
0.57853	0.06854	0.06761

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.502	-0.236	-0.318
C2	1.447	0.360	0.274
C3	0.071	-0.306	0.470
C4	-1.064	0.454	-0.300
C5	-2.461	-0.205	-0.084
H6	3.463	0.281	-0.441
H7	2.443	-1.265	-0.698
H8	1.542	1.395	0.641
H9	0.116	-1.355	0.120
H10	-0.180	-0.324	1.549
H11	-1.097	1.506	0.044
H12	-0.827	0.469	-1.380
H13	-3.242	0.347	-0.634
H14	-2.459	-1.249	-0.442
H15	-2.730	-0.210	0.986

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3483	2.5557	3.6323	4.9682	1.0982	1.0986	2.1218	2.6711	3.2691	4.0142	3.5644	5.7815	5.0647	5.3915
C2	1.3483		1.5409	2.5778	3.9649	2.1404	2.1396	1.1024	2.1762	2.1780	2.7994	2.8140	4.7759	4.2850	4.2752
C3	2.5557	1.5409		1.5681	2.5941	3.5604	2.8123	2.2549	1.1067	1.1085	2.1970	2.1977	3.5526	2.8506	2.8498
C4	3.6323	2.5778	1.5681		1.5595	4.5328	3.9264	2.9263	2.2003	2.1922	1.1068	1.1067	2.2054	2.2062	2.2062
C5	4.9682	3.9649	2.5941	1.5595		5.9545	5.0546	4.3716	2.8289	2.8076	2.1922	2.1923	1.1036	1.1035	1.1035
H6	1.0982	2.1404	3.5604	4.5328	5.9545		1.8695	2.4708	3.7671	4.1955	4.7463	4.3952	6.7076	6.1164	6.3738
H7	1.0986	2.1396	2.8123	3.9264	5.0546	1.8695		3.1117	2.4682	3.5799	4.5562	3.7637	5.9093	4.9088	5.5414
H8	2.1218	1.1024	2.2549	2.9263	4.3716	2.4708	3.1117		3.1411	2.5977	2.7076	3.2488	5.0603	4.9168	4.5761
H9	2.6711	2.1762	1.1067	2.2003	2.8289	3.7671	2.4682	3.1411		1.7863	3.1079	2.5430	3.8392	2.6380	3.1873
H10	3.2691	2.1780	1.1085	2.1922	2.8076	4.1955	3.5799	2.5977	1.7863		2.5408	3.1033	3.8197	3.1645	2.6132
H11	4.0142	2.7994	2.1970	1.1068	2.1922	4.7463	4.5562	2.7076	3.1079	2.5408		1.7823	2.5303	3.1117	2.5488
H12	3.5644	2.8140	2.1977	1.1067	2.1923	4.3952	3.7637	3.2488	2.5430	3.1033	1.7823		2.5305	2.5489	3.1117
H13	5.7815	4.7759	3.5526	2.2054	1.1036	6.7076	5.9093	5.0603	3.8392	3.8197	2.5303	2.5305		1.7882	1.7884
H14	5.0647	4.2850	2.8506	2.2062	1.1035	6.1164	4.9088	4.9168	2.6380	3.1645	3.1117	2.5489	1.7882		1.7875
H15	5.3915	4.2752	2.8498	2.2062	1.1035	6.3738	5.5414	4.5761	3.1873	2.6132	2.5488	3.1117	1.7884	1.7875

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	124.271	C1	C2	H8	119.617
C2	C1	H6	121.736	C2	C1	H7	121.622
C2	C3	C4	112.016	C2	C3	H9	109.473
C2	C3	H10	109.510	C3	C2	H8	116.109
C3	C4	C5	112.073	C3	C4	H11	109.223
C3	C4	H12	109.282	C4	C3	H9	109.480
C4	C3	H10	108.760	C4	C5	H13	110.652
C4	C5	H14	110.715	C4	C5	H15	110.712
C5	C4	H11	109.436	C5	C4	H12	109.449
H6	C1	H7	116.642	H9	C3	H10	107.493
H11	C4	H12	107.257	H13	C5	H14	108.238
H13	C5	H15	108.252	H14	C5	H15	108.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-193.097280
Energy at 298.15K	-193.107321
HF Energy	-192.814436
Nuclear repulsion energy	170.678471

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3149	0.57
2	A	3556	3101	3.72
3	A	3553	3098	3.78
4	A	3514	3064	5.87
5	A	3507	3057	1.69
6	A	3499	3051	2.79
7	A	3455	3013	5.68
8	A	3401	2965	6.05
9	A	3389	2955	4.28
10	A	3374	2942	3.20
11	A	1826	1592	0.10
12	A	1744	1521	0.21
13	A	1735	1513	1.37
14	A	1719	1499	0.60
15	A	1707	1488	0.69
16	A	1625	1417	0.15
17	A	1615	1408	0.37
18	A	1555	1356	8.42
19	A	1519	1325	11.72
20	A	1440	1256	0.55
21	A	1426	1243	3.50
22	A	1394	1216	1.09
23	A	1314	1145	0.79
24	A	1222	1065	1.59
25	A	1190	1038	0.93
26	A	1139	993	3.31
27	A	1119	976	0.28
28	A	1029	897	1.03
29	A	995	868	11.99
30	A	978	853	0.56
31	A	951	829	0.71
32	A	852	743	2.39
33	A	679	592	2.91
34	A	446	389	0.20
35	A	412	359	0.73
36	A	301	262	0.03
37	A	219	191	0.03
38	A	118	103	0.00
39	A	81	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33604.3 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 29299.6 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 MP2/STO-3G

A	B	C
0.29158	0.09762	0.08296

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.123	0.574	0.129
C2	-1.203	-0.247	-0.418
C3	-0.066	-0.927	0.369
C4	1.356	-0.530	-0.161
C5	1.671	0.985	0.027
H6	-2.917	1.035	-0.473
H7	-2.116	0.813	1.201
H8	-1.241	-0.462	-1.499
H9	-0.176	-2.027	0.290
H10	-0.149	-0.660	1.440
H11	2.115	-1.131	0.375
H12	1.430	-0.792	-1.235
H13	2.679	1.221	-0.353
H14	0.940	1.607	-0.517
H15	1.630	1.261	1.095

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3483	2.5568	3.6610	3.8167	1.0982	1.0986	2.1218	3.2529	2.6713	4.5745	4.0426	4.8691	3.2962	3.9352
C2	1.3483		1.5410	2.5876	3.1582	2.1406	2.1397	1.1025	2.1741	2.1760	3.5248	2.8099	4.1513	2.8356	3.5482
C3	2.5568	1.5410		1.5688	2.6054	3.5613	2.8140	2.2545	1.1087	1.1068	2.1911	2.1970	3.5600	2.8668	2.8618
C4	3.6610	2.5876	1.5688		1.5590	4.5611	3.9639	2.9215	2.1886	2.2017	1.1070	1.1069	2.2037	2.2064	2.2049
C5	3.8167	3.1582	2.6054	1.5590		4.6149	3.9678	3.5915	3.5427	2.8313	2.1900	2.1923	1.1035	1.1031	1.1035
H6	1.0982	2.1406	3.5613	4.5611	4.6149		1.8696	2.4707	4.1800	3.7674	5.5437	4.7758	5.6004	3.8994	4.8149
H7	1.0986	2.1397	2.8140	3.9639	3.9678	1.8696		3.1118	3.5581	2.4686	4.7287	4.5909	5.0569	3.5946	3.7737
H8	2.1218	1.1025	2.2545	2.9215	3.5915	2.4707	3.1118		2.6039	3.1411	3.9014	2.7034	4.4174	3.1627	4.2352
H9	3.2529	2.1741	1.1087	2.1886	3.5427	4.1800	3.5581	2.6039		1.7866	2.4615	2.5351	4.3723	3.8864	3.8367
H10	2.6713	2.1760	1.1068	2.2017	2.8313	3.7674	2.4686	3.1411	1.7866		2.5462	3.1086	3.8415	3.1874	2.6414
H11	4.5745	3.5248	2.1911	1.1070	2.1900	5.5437	4.7287	3.9014	2.4615	2.5462		1.7824	2.5263	3.1104	2.5444
H12	4.0426	2.8099	2.1970	1.1069	2.1923	4.7758	4.5909	2.7034	2.5351	3.1086	1.7824		2.5281	2.5513	3.1111
H13	4.8691	4.1513	3.5600	2.2037	1.1035	5.6004	5.0569	4.4174	4.3723	3.8415	2.5263	2.5281		1.7889	1.7884
H14	3.2962	2.8356	2.8668	2.2064	1.1031	3.8994	3.5946	3.1627	3.8864	3.1874	3.1104	2.5513	1.7889		1.7871
H15	3.9352	3.5482	2.8618	2.2049	1.1035	4.8149	3.7737	4.2352	3.8367	2.6414	2.5444	3.1111	1.7884	1.7871

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	124.350	C1	C2	H8	119.595
C2	C1	H6	121.740	C2	C1	H7	121.617
C2	C3	C4	112.627	C2	C3	H9	109.187
C2	C3	H10	109.442	C3	C2	H8	116.055
C3	C4	C5	112.811	C3	C4	H11	108.716
C3	C4	H12	109.174	C4	C3	H9	108.427
C4	C3	H10	109.535	C4	C5	H13	110.558
C4	C5	H14	110.788	C4	C5	H15	110.651
C5	C4	H11	109.283	C5	C4	H12	109.468
H6	C1	H7	116.643	H9	C3	H10	107.485
H11	C4	H12	107.232	H13	C5	H14	108.325
H13	C5	H15	108.258	H14	C5	H15	108.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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