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 CCD/6-31+G**

	hartrees
Energy at 0K	-195.935231
Energy at 298.15K	-195.945479
HF Energy	-195.160957
Nuclear repulsion energy	169.864504

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3118	19.81
2	A	3221	3035	4.98
3	A	3207	3022	27.65
4	A	3186	3002	38.86
5	A	3181	2998	56.85
6	A	3149	2967	24.04
7	A	3129	2948	3.54
8	A	3100	2921	16.11
9	A	3099	2920	57.23
10	A	3083	2905	16.52
11	A	1751	1650	7.38
12	A	1556	1466	5.73
13	A	1548	1458	6.29
14	A	1543	1454	0.63
15	A	1535	1447	2.51
16	A	1501	1414	0.93
17	A	1467	1383	2.16
18	A	1436	1353	0.21
19	A	1362	1283	0.81
20	A	1351	1273	0.18
21	A	1333	1256	3.33
22	A	1301	1226	0.18
23	A	1232	1161	0.24
24	A	1150	1083	0.86
25	A	1096	1032	1.45
26	A	1059	998	3.16
27	A	1028	968	19.84
28	A	982	925	0.90
29	A	937	883	42.20
30	A	914	861	3.82
31	A	898	846	0.65
32	A	760	716	1.19
33	A	646	608	11.05
34	A	442	417	1.02
35	A	391	369	0.27
36	A	251	237	0.02
37	A	234	221	0.09
38	A	104	98	0.04
39	A	97	92	0.07

Unscaled Zero Point Vibrational Energy (zpe) 30783.5 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 29007.3 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 CCD/6-31+G**

A	B	C
0.60561	0.07068	0.06963

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.474	-0.229	-0.304
C2	1.414	0.353	0.268
C3	0.070	-0.300	0.446
C4	-1.051	0.443	-0.291
C5	-2.421	-0.200	-0.079
H6	3.416	0.291	-0.416
H7	2.429	-1.246	-0.675
H8	1.502	1.376	0.625
H9	0.119	-1.334	0.091
H10	-0.177	-0.342	1.513
H11	-1.077	1.483	0.050
H12	-0.815	0.471	-1.358
H13	-3.201	0.343	-0.614
H14	-2.425	-1.232	-0.437
H15	-2.686	-0.213	0.980

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3386	2.5195	3.5891	4.9006	1.0818	1.0835	2.0945	2.6318	3.2161	3.9583	3.5239	5.7124	5.0027	5.3179
C2	1.3386		1.5043	2.5289	3.8899	2.1171	2.1165	1.0872	2.1341	2.1360	2.7434	2.7609	4.6981	4.2125	4.1993
C3	2.5195	1.5043		1.5337	2.5480	3.5054	2.7781	2.2116	1.0941	1.0960	2.1566	2.1521	3.4983	2.8062	2.8089
C4	3.5891	2.5289	1.5337		1.5282	4.4716	3.8880	2.8681	2.1616	2.1527	1.0943	1.0935	2.1762	2.1714	2.1721
C5	4.9006	3.8899	2.5480	1.5282		5.8675	4.9976	4.2860	2.7865	2.7553	2.1578	2.1602	1.0909	1.0920	1.0920
H6	1.0818	2.1171	3.5054	4.4716	5.8675		1.8452	2.4344	3.7111	4.1270	4.6717	4.3380	6.6201	6.0366	6.2801
H7	1.0835	2.1165	2.7781	3.8880	4.9976	1.8452		3.0706	2.4360	3.5208	4.5020	3.7336	5.8507	4.8603	5.4749
H8	2.0945	1.0872	2.2116	2.8681	4.2860	2.4344	3.0706		3.0891	2.5611	2.6441	3.1806	4.9717	4.8322	4.4932
H9	2.6318	2.1341	1.0941	2.1616	2.7865	3.7111	2.4360	3.0891		1.7582	3.0602	2.4960	3.7856	2.6001	3.1485
H10	3.2161	2.1360	1.0960	2.1527	2.7553	4.1270	3.5208	2.5611	1.7582		2.5061	3.0513	3.7604	3.1062	2.5685
H11	3.9583	2.7434	2.1566	1.0943	2.1578	4.6717	4.5020	2.6441	3.0602	2.5061		1.7535	2.5002	3.0700	2.5157
H12	3.5239	2.7609	2.1521	1.0935	2.1602	4.3380	3.7336	3.1806	2.4960	3.0513	1.7535		2.5027	2.5185	3.0718
H13	5.7124	4.6981	3.4983	2.1762	1.0909	6.6201	5.8507	4.9717	3.7856	3.7604	2.5002	2.5027		1.7649	1.7654
H14	5.0027	4.2125	2.8062	2.1714	1.0920	6.0366	4.8603	4.8322	2.6001	3.1062	3.0700	2.5185	1.7649		1.7649
H15	5.3179	4.1993	2.8089	2.1721	1.0920	6.2801	5.4749	4.4932	3.1485	2.5685	2.5157	3.0718	1.7654	1.7649

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	124.703	C1	C2	H8	119.047
C2	C1	H6	121.654	C2	C1	H7	121.451
C2	C3	C4	112.691	C2	C3	H9	109.417
C2	C3	H10	109.459	C3	C2	H8	116.244
C3	C4	C5	112.641	C3	C4	H11	109.144
C3	C4	H12	108.843	C4	C3	H9	109.552
C4	C3	H10	108.751	C4	C5	H13	111.291
C4	C5	H14	110.844	C4	C5	H15	110.889
C5	C4	H11	109.623	C5	C4	H12	109.861
H6	C1	H7	116.895	H9	C3	H10	106.795
H11	C4	H12	106.540	H13	C5	H14	107.908
H13	C5	H15	107.945	H14	C5	H15	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-195.934885
Energy at 298.15K	-195.945215
HF Energy	-195.159986
Nuclear repulsion energy	173.274375

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3118	19.13
2	A	3220	3034	4.77
3	A	3202	3017	28.46
4	A	3194	3010	39.46
5	A	3181	2998	42.57
6	A	3144	2963	32.54
7	A	3135	2954	23.76
8	A	3103	2924	18.08
9	A	3097	2918	42.12
10	A	3088	2909	25.25
11	A	1752	1651	5.67
12	A	1554	1465	4.01
13	A	1547	1458	8.49
14	A	1540	1452	0.51
15	A	1532	1444	4.74
16	A	1501	1414	0.89
17	A	1469	1385	4.89
18	A	1421	1339	2.19
19	A	1398	1318	1.44
20	A	1352	1274	1.16
21	A	1324	1248	0.45
22	A	1290	1215	1.10
23	A	1227	1156	0.34
24	A	1131	1066	2.83
25	A	1109	1045	2.92
26	A	1043	983	3.66
27	A	1030	971	16.12
28	A	960	904	1.03
29	A	937	883	44.77
30	A	909	856	0.16
31	A	886	835	1.80
32	A	792	746	2.04
33	A	644	607	9.82
34	A	442	416	0.36
35	A	398	375	1.31
36	A	301	284	0.17
37	A	231	218	0.04
38	A	121	114	0.03
39	A	91	85	0.09

Unscaled Zero Point Vibrational Energy (zpe) 30802.3 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 29025.0 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 CCD/6-31+G**

A	B	C
0.30431	0.09988	0.08521

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.108	0.559	0.127
C2	-1.176	-0.237	-0.411
C3	-0.065	-0.903	0.355
C4	1.333	-0.520	-0.154
C5	1.656	0.962	0.028
H6	-2.887	1.008	-0.475
H7	-2.118	0.782	1.187
H8	-1.203	-0.432	-1.480
H9	-0.182	-1.989	0.281
H10	-0.151	-0.647	1.416
H11	2.075	-1.123	0.376
H12	1.414	-0.788	-1.212
H13	2.665	1.188	-0.321
H14	0.959	1.591	-0.526
H15	1.594	1.244	1.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3383	2.5228	3.6172	3.7877	1.0819	1.0835	2.0941	3.1984	2.6352	4.5158	4.0019	4.8357	3.3011	3.8847
C2	1.3383		1.5051	2.5380	3.1075	2.1172	2.1161	1.0877	2.1303	2.1341	3.4607	2.7671	4.0984	2.8131	3.4782
C3	2.5228	1.5051		1.5364	2.5596	3.5081	2.7830	2.2106	1.0950	1.0944	2.1517	2.1586	3.5050	2.8365	2.8093
C4	3.6172	2.5380	1.5364		1.5284	4.4997	3.9246	2.8626	2.1542	2.1641	1.0934	1.0946	2.1727	2.1762	2.1699
C5	3.7877	3.1075	2.5596	1.5284		4.5717	3.9528	3.5204	3.4864	2.7899	2.1551	2.1587	1.0910	1.0905	1.0924
H6	1.0819	2.1172	3.5081	4.4997	4.5717		1.8451	2.4339	4.1083	3.7146	5.4673	4.7194	5.5576	3.8901	4.7500
H7	1.0835	2.1161	2.7830	3.9246	3.9528	1.8451		3.0703	3.5001	2.4414	4.6764	4.5495	5.0320	3.6133	3.7427
H8	2.0941	1.0877	2.2106	2.8626	3.5204	2.4339	3.0703		2.5633	3.0887	3.8299	2.6544	4.3505	3.1102	4.1467
H9	3.1984	2.1303	1.0950	2.1542	3.4864	4.1083	3.5001	2.5633		1.7585	2.4193	2.4939	4.3082	3.8432	3.7751
H10	2.6352	2.1341	1.0944	2.1641	2.7899	3.7146	2.4414	3.0887	1.7585		2.5031	3.0624	3.7836	3.1638	2.5952
H11	4.5158	3.4607	2.1517	1.0934	2.1551	5.4673	4.6764	3.8299	2.4193	2.5031		1.7529	2.4845	3.0701	2.5162
H12	4.0019	2.7671	2.1586	1.0946	2.1587	4.7194	4.5495	2.6544	2.4939	3.0624	1.7529		2.5024	2.5175	3.0697
H13	4.8357	4.0984	3.5050	2.1727	1.0910	5.5576	5.0320	4.3505	4.3082	3.7836	2.4845	2.5024		1.7657	1.7657
H14	3.3011	2.8131	2.8365	2.1762	1.0905	3.8901	3.6133	3.1102	3.8432	3.1638	3.0701	2.5175	1.7657		1.7631
H15	3.8847	3.4782	2.8093	2.1699	1.0924	4.7500	3.7427	4.1467	3.7751	2.5952	2.5162	3.0697	1.7657	1.7631

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	124.949	C1	C2	H8	118.995
C2	C1	H6	121.675	C2	C1	H7	121.443
C2	C3	C4	113.117	C2	C3	H9	109.014
C2	C3	H10	109.351	C3	C2	H8	116.057
C3	C4	C5	113.269	C3	C4	H11	108.642
C3	C4	H12	109.113	C4	C3	H9	108.743
C4	C3	H10	109.551	C4	C5	H13	110.984
C4	C5	H14	111.296	C4	C5	H15	110.677
C5	C4	H11	109.450	C5	C4	H12	109.663
H6	C1	H7	116.881	H9	C3	H10	106.871
H11	C4	H12	106.475	H13	C5	H14	108.075
H13	C5	H15	107.932	H14	C5	H15	107.738

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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