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/STO-3G

	hartrees
Energy at 0K	-193.099926
Energy at 298.15K	-193.109898
HF Energy	-192.814962
Nuclear repulsion energy	167.205767

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3211	0.59
2	A	3555	3160	4.86
3	A	3554	3159	3.36
4	A	3520	3129	6.29
5	A	3508	3118	1.42
6	A	3501	3112	2.15
7	A	3456	3072	5.87
8	A	3405	3027	6.76
9	A	3392	3015	2.89
10	A	3373	2999	3.71
11	A	1826	1623	0.16
12	A	1745	1551	0.31
13	A	1737	1544	1.48
14	A	1725	1533	0.12
15	A	1707	1517	0.70
16	A	1625	1445	0.26
17	A	1614	1435	1.97
18	A	1568	1393	0.80
19	A	1471	1307	0.12
20	A	1456	1294	9.95
21	A	1424	1266	9.80
22	A	1412	1255	0.13
23	A	1316	1170	0.68
24	A	1240	1103	0.38
25	A	1175	1045	0.19
26	A	1142	1015	2.41
27	A	1132	1006	1.54
28	A	1044	928	0.90
29	A	995	885	11.77
30	A	986	876	1.87
31	A	967	860	0.09
32	A	816	725	2.72
33	A	677	602	2.91
34	A	450	400	0.50
35	A	397	353	0.04
36	A	247	219	0.04
37	A	238	212	0.03
38	A	102	91	0.01
39	A	86	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33597.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 29864.6 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=FULL/STO-3G

A	B	C
0.57876	0.06856	0.06763

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.501	-0.236	-0.318
C2	1.447	0.360	0.274
C3	0.071	-0.305	0.470
C4	-1.064	0.454	-0.299
C5	-2.460	-0.205	-0.084
H6	3.463	0.281	-0.441
H7	2.443	-1.265	-0.697
H8	1.542	1.395	0.641
H9	0.116	-1.354	0.120
H10	-0.180	-0.324	1.549
H11	-1.097	1.506	0.044
H12	-0.827	0.469	-1.380
H13	-3.241	0.347	-0.634
H14	-2.459	-1.249	-0.442
H15	-2.729	-0.210	0.986

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3481	2.5554	3.6318	4.9675	1.0981	1.0985	2.1215	2.6707	3.2686	4.0137	3.5640	5.7808	5.0641	5.3908
C2	1.3481		1.5406	2.5773	3.9642	2.1403	2.1394	1.1023	2.1759	2.1777	2.7989	2.8136	4.7751	4.2844	4.2745
C3	2.5554	1.5406		1.5678	2.5936	3.5600	2.8121	2.2545	1.1066	1.1084	2.1967	2.1974	3.5521	2.8502	2.8494
C4	3.6318	2.5773	1.5678		1.5592	4.5323	3.9261	2.9258	2.1999	2.1919	1.1067	1.1066	2.2051	2.2059	2.2058
C5	4.9675	3.9642	2.5936	1.5592		5.9537	5.0540	4.3708	2.8285	2.8072	2.1919	2.1920	1.1035	1.1034	1.1034
H6	1.0981	2.1403	3.5600	4.5323	5.9537		1.8693	2.4705	3.7667	4.1949	4.7457	4.3948	6.7068	6.1157	6.3731
H7	1.0985	2.1394	2.8121	3.9261	5.0540	1.8693		3.1114	2.4680	3.5795	4.5558	3.7634	5.9087	4.9084	5.5408
H8	2.1215	1.1023	2.2545	2.9258	4.3708	2.4705	3.1114		3.1407	2.5974	2.7071	3.2482	5.0595	4.9161	4.5754
H9	2.6707	2.1759	1.1066	2.1999	2.8285	3.7667	2.4680	3.1407		1.7861	3.1075	2.5426	3.8387	2.6376	3.1869
H10	3.2686	2.1777	1.1084	2.1919	2.8072	4.1949	3.5795	2.5974	1.7861		2.5404	3.1029	3.8192	3.1641	2.6129
H11	4.0137	2.7989	2.1967	1.1067	2.1919	4.7457	4.5558	2.7071	3.1075	2.5404		1.7821	2.5300	3.1113	2.5485
H12	3.5640	2.8136	2.1974	1.1066	2.1920	4.3948	3.7634	3.2482	2.5426	3.1029	1.7821		2.5301	2.5486	3.1113
H13	5.7808	4.7751	3.5521	2.2051	1.1035	6.7068	5.9087	5.0595	3.8387	3.8192	2.5300	2.5301		1.7880	1.7882
H14	5.0641	4.2844	2.8502	2.2059	1.1034	6.1157	4.9084	4.9161	2.6376	3.1641	3.1113	2.5486	1.7880		1.7873
H15	5.3908	4.2745	2.8494	2.2058	1.1034	6.3731	5.5408	4.5754	3.1869	2.6129	2.5485	3.1113	1.7882	1.7873

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	124.277	C1	C2	H8	119.611
C2	C1	H6	121.737	C2	C1	H7	121.623
C2	C3	C4	112.022	C2	C3	H9	109.474
C2	C3	H10	109.510	C3	C2	H8	116.108
C3	C4	C5	112.080	C3	C4	H11	109.223
C3	C4	H12	109.282	C4	C3	H9	109.481
C4	C3	H10	108.760	C4	C5	H13	110.657
C4	C5	H14	110.719	C4	C5	H15	110.717
C5	C4	H11	109.437	C5	C4	H12	109.449
H6	C1	H7	116.640	H9	C3	H10	107.484
H11	C4	H12	107.249	H13	C5	H14	108.233
H13	C5	H15	108.248	H14	C5	H15	108.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-193.099583
Energy at 298.15K	-193.109625
HF Energy	-192.814504
Nuclear repulsion energy	170.703233

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3211	0.56
2	A	3557	3162	3.70
3	A	3554	3159	3.76
4	A	3515	3124	5.85
5	A	3507	3118	1.70
6	A	3500	3111	2.78
7	A	3456	3072	5.67
8	A	3402	3024	6.04
9	A	3390	3013	4.27
10	A	3375	3000	3.20
11	A	1827	1624	0.11
12	A	1744	1550	0.21
13	A	1735	1543	1.38
14	A	1719	1528	0.59
15	A	1707	1517	0.69
16	A	1626	1445	0.16
17	A	1615	1436	0.36
18	A	1555	1382	8.38
19	A	1519	1351	11.69
20	A	1440	1280	0.54
21	A	1426	1267	3.50
22	A	1395	1240	1.10
23	A	1314	1168	0.78
24	A	1222	1086	1.59
25	A	1191	1058	0.94
26	A	1139	1013	3.30
27	A	1119	995	0.28
28	A	1029	915	1.03
29	A	995	885	11.98
30	A	979	870	0.56
31	A	951	846	0.71
32	A	852	757	2.40
33	A	679	604	2.91
34	A	446	396	0.20
35	A	412	366	0.73
36	A	301	267	0.03
37	A	219	195	0.03
38	A	118	105	0.00
39	A	81	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33611.0 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 29876.8 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 MP2=FULL/STO-3G

A	B	C
0.29169	0.09765	0.08298

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	0.574	0.129
C2	-1.203	-0.246	-0.418
C3	-0.066	-0.926	0.369
C4	1.356	-0.530	-0.161
C5	1.670	0.985	0.027
H6	-2.917	1.035	-0.473
H7	-2.115	0.813	1.201
H8	-1.240	-0.462	-1.499
H9	-0.176	-2.027	0.289
H10	-0.149	-0.660	1.440
H11	2.115	-1.131	0.375
H12	1.429	-0.792	-1.234
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		1.3482	2.5565	3.6605	3.8163	1.0982	1.0986	2.1215	3.2524	2.6710	4.5739	4.0421	4.8687	3.2960	3.9348
C2	1.3482		1.5406	2.5871	3.1577	2.1404	2.1395	1.1024	2.1738	2.1757	3.5243	2.8095	4.1507	2.8353	3.5477
C3	2.5565	1.5406		1.5684	2.6049	3.5608	2.8137	2.2541	1.1086	1.1067	2.1908	2.1967	3.5594	2.8663	2.8615
C4	3.6605	2.5871	1.5684		1.5587	4.5605	3.9634	2.9210	2.1882	2.2013	1.1069	1.1069	2.2034	2.2061	2.2046
C5	3.8163	3.1577	2.6049	1.5587		4.6144	3.9675	3.5908	3.5421	2.8309	2.1896	2.1919	1.1034	1.1031	1.1034
H6	1.0982	2.1404	3.5608	4.5605	4.6144		1.8694	2.4704	4.1794	3.7671	5.5431	4.7753	5.5999	3.8991	4.8144
H7	1.0986	2.1395	2.8137	3.9634	3.9675	1.8694		3.1115	3.5577	2.4683	4.7282	4.5906	5.0566	3.5945	3.7735
H8	2.1215	1.1024	2.2541	2.9210	3.5908	2.4704	3.1115		2.6036	3.1407	3.9009	2.7030	4.4167	3.1622	4.2346
H9	3.2524	2.1738	1.1086	2.1882	3.5421	4.1794	3.5577	2.6036		1.7863	2.4612	2.5347	4.3717	3.8859	3.8363
H10	2.6710	2.1757	1.1067	2.2013	2.8309	3.7671	2.4683	3.1407	1.7863		2.5458	3.1082	3.8411	3.1871	2.6412
H11	4.5739	3.5243	2.1908	1.1069	2.1896	5.5431	4.7282	3.9009	2.4612	2.5458		1.7821	2.5260	3.1100	2.5441
H12	4.0421	2.8095	2.1967	1.1069	2.1919	4.7753	4.5906	2.7030	2.5347	3.1082	1.7821		2.5277	2.5510	3.1107
H13	4.8687	4.1507	3.5594	2.2034	1.1034	5.5999	5.0566	4.4167	4.3717	3.8411	2.5260	2.5277		1.7887	1.7882
H14	3.2960	2.8353	2.8663	2.2061	1.1031	3.8991	3.5945	3.1622	3.8859	3.1871	3.1100	2.5510	1.7887		1.7869
H15	3.9348	3.5477	2.8615	2.2046	1.1034	4.8144	3.7735	4.2346	3.8363	2.6412	2.5441	3.1107	1.7882	1.7869

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	124.356	C1	C2	H8	119.589
C2	C1	H6	121.741	C2	C1	H7	121.618
C2	C3	C4	112.633	C2	C3	H9	109.187
C2	C3	H10	109.442	C3	C2	H8	116.054
C3	C4	C5	112.817	C3	C4	H11	108.717
C3	C4	H12	109.174	C4	C3	H9	108.428
C4	C3	H10	109.536	C4	C5	H13	110.563
C4	C5	H14	110.792	C4	C5	H15	110.655
C5	C4	H11	109.284	C5	C4	H12	109.468
H6	C1	H7	116.641	H9	C3	H10	107.477
H11	C4	H12	107.224	H13	C5	H14	108.320
H13	C5	H15	108.254	H14	C5	H15	108.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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=FULL/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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