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 CID/6-31G*

	hartrees
Energy at 0K	-195.727223
Energy at 298.15K	-195.737597
HF Energy	-195.140704
Nuclear repulsion energy	170.467401

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3097	20.01
2	A	3273	3023	4.45
3	A	3255	3007	27.14
4	A	3234	2987	38.03
5	A	3230	2984	56.39
6	A	3198	2954	21.92
7	A	3179	2936	4.24
8	A	3155	2914	18.39
9	A	3152	2912	46.27
10	A	3136	2897	17.66
11	A	1826	1687	6.88
12	A	1605	1483	5.30
13	A	1594	1473	6.45
14	A	1590	1469	0.57
15	A	1583	1462	2.71
16	A	1541	1424	1.37
17	A	1514	1398	2.36
18	A	1480	1367	0.36
19	A	1407	1300	0.54
20	A	1394	1288	0.03
21	A	1373	1268	3.23
22	A	1342	1239	0.14
23	A	1269	1172	0.40
24	A	1185	1094	0.77
25	A	1122	1036	1.90
26	A	1095	1012	7.89
27	A	1080	997	8.02
28	A	1008	931	2.87
29	A	1002	925	40.19
30	A	942	870	4.99
31	A	924	854	0.43
32	A	783	723	2.08
33	A	676	624	8.58
34	A	456	422	1.17
35	A	403	372	0.13
36	A	261	241	0.02
37	A	243	225	0.09
38	A	109	100	0.02
39	A	99	92	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31533.8 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 29127.8 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 CID/6-31G*

A	B	C
0.61095	0.07120	0.07012

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.463	-0.220	-0.305
C2	1.410	0.344	0.269
C3	0.071	-0.308	0.439
C4	-1.047	0.447	-0.282
C5	-2.413	-0.197	-0.082
H6	3.404	0.302	-0.407
H7	2.427	-1.229	-0.693
H8	1.494	1.359	0.643
H9	0.115	-1.336	0.073
H10	-0.173	-0.367	1.504
H11	-1.072	1.479	0.074
H12	-0.811	0.495	-1.347
H13	-3.192	0.356	-0.607
H14	-2.422	-1.221	-0.456
H15	-2.680	-0.227	0.975

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3251	2.5072	3.5727	4.8816	1.0803	1.0818	2.0809	2.6270	3.2003	3.9405	3.5097	5.6923	4.9886	5.3001
C2	1.3251		1.4997	2.5201	3.8775	2.1054	2.1055	1.0853	2.1300	2.1298	2.7367	2.7511	4.6847	4.2020	4.1899
C3	2.5072	1.4997		1.5293	2.5404	3.4926	2.7716	2.2022	1.0917	1.0939	2.1528	2.1476	3.4898	2.8008	2.8035
C4	3.5727	2.5201	1.5293		1.5237	4.4544	3.8785	2.8538	2.1570	2.1485	1.0922	1.0913	2.1715	2.1682	2.1685
C5	4.8816	3.8775	2.5404	1.5237		5.8473	4.9866	4.2679	2.7774	2.7503	2.1520	2.1550	1.0893	1.0902	1.0902
H6	1.0803	2.1054	3.4926	4.4544	5.8473		1.8382	2.4221	3.7049	4.1099	4.6529	4.3226	6.5987	6.0212	6.2612
H7	1.0818	2.1055	2.7716	3.8785	4.9866	1.8382		3.0583	2.4376	3.5113	4.4905	3.7262	5.8386	4.8544	5.4651
H8	2.0809	1.0853	2.2022	2.8538	4.2679	2.4221	3.0583		3.0807	2.5496	2.6314	3.1655	4.9525	4.8164	4.4781
H9	2.6270	2.1300	1.0917	2.1570	2.7774	3.7049	2.4376	3.0807		1.7525	3.0550	2.4946	3.7761	2.5938	3.1394
H10	3.2003	2.1298	1.0939	2.1485	2.7503	4.1099	3.5113	2.5496	1.7525		2.5024	3.0457	3.7539	3.1029	2.5664
H11	3.9405	2.7367	2.1528	1.0922	2.1520	4.6529	4.4905	2.6314	3.0550	2.5024		1.7475	2.4936	3.0643	2.5119
H12	3.5097	2.7511	2.1476	1.0913	2.1550	4.3226	3.7262	3.1655	2.4946	3.0457	1.7475		2.4969	2.5159	3.0664
H13	5.6923	4.6847	3.4898	2.1715	1.0893	6.5987	5.8386	4.9525	3.7761	3.7539	2.4936	2.4969		1.7609	1.7613
H14	4.9886	4.2020	2.8008	2.1682	1.0902	6.0212	4.8544	4.8164	2.5938	3.1029	3.0643	2.5159	1.7609		1.7606
H15	5.3001	4.1899	2.8035	2.1685	1.0902	6.2612	5.4651	4.4781	3.1394	2.5664	2.5119	3.0664	1.7613	1.7606

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	125.026	C1	C2	H8	119.053
C2	C1	H6	121.830	C2	C1	H7	121.710
C2	C3	C4	112.604	C2	C3	H9	109.555
C2	C3	H10	109.413	C3	C2	H8	115.916
C3	C4	C5	112.628	C3	C4	H11	109.274
C3	C4	H12	108.923	C4	C3	H9	109.636
C4	C3	H10	108.843	C4	C5	H13	111.327
C4	C5	H14	111.007	C4	C5	H15	111.028
C5	C4	H11	109.597	C5	C4	H12	109.892
H6	C1	H7	116.460	H9	C3	H10	106.609
H11	C4	H12	106.328	H13	C5	H14	107.793
H13	C5	H15	107.825	H14	C5	H15	107.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-195.727046
Energy at 298.15K	-195.737506
HF Energy	-195.140127
Nuclear repulsion energy	173.901259

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3097	19.03
2	A	3273	3023	4.24
3	A	3252	3004	27.59
4	A	3244	2997	36.82
5	A	3230	2983	40.75
6	A	3193	2950	32.28
7	A	3184	2941	23.98
8	A	3158	2917	14.85
9	A	3151	2910	38.63
10	A	3140	2901	23.89
11	A	1825	1686	5.49
12	A	1603	1481	3.19
13	A	1596	1474	9.65
14	A	1589	1468	0.76
15	A	1581	1460	4.41
16	A	1541	1424	1.48
17	A	1516	1401	5.75
18	A	1465	1353	2.07
19	A	1443	1333	1.41
20	A	1395	1289	1.12
21	A	1367	1262	0.24
22	A	1331	1230	1.26
23	A	1265	1168	0.45
24	A	1167	1078	4.04
25	A	1137	1050	2.94
26	A	1088	1005	11.78
27	A	1071	989	1.75
28	A	1002	926	45.64
29	A	986	910	0.31
30	A	937	865	0.20
31	A	914	844	1.80
32	A	814	752	3.10
33	A	675	624	7.95
34	A	455	420	0.40
35	A	412	381	1.44
36	A	313	289	0.21
37	A	238	220	0.06
38	A	125	116	0.02
39	A	95	88	0.06

Unscaled Zero Point Vibrational Energy (zpe) 31560.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 29152.2 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 CID/6-31G*

A	B	C
0.30556	0.10083	0.08589

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.091	0.565	0.120
C2	-1.180	-0.244	-0.401
C3	-0.066	-0.898	0.363
C4	1.323	-0.519	-0.159
C5	1.653	0.957	0.025
H6	-2.873	1.005	-0.481
H7	-2.093	0.816	1.173
H8	-1.218	-0.465	-1.463
H9	-0.182	-1.984	0.299
H10	-0.145	-0.636	1.420
H11	2.069	-1.126	0.357
H12	1.393	-0.783	-1.217
H13	2.652	1.184	-0.347
H14	0.943	1.590	-0.505
H15	1.619	1.233	1.079

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3252	2.5103	3.5932	3.7660	1.0804	1.0818	2.0809	3.1895	2.6303	4.4972	3.9679	4.8059	3.2636	3.8896
C2	1.3252		1.5004	2.5294	3.1059	2.1057	2.1054	1.0856	2.1242	2.1301	3.4507	2.7524	4.0891	2.8072	3.4929
C3	2.5103	1.5004		1.5316	2.5520	3.4951	2.7759	2.2012	1.0931	1.0919	2.1474	2.1534	3.4968	2.8221	2.8098
C4	3.5932	2.5294	1.5316		1.5238	4.4761	3.9024	2.8560	2.1490	2.1590	1.0914	1.0924	2.1686	2.1709	2.1659
C5	3.7660	3.1059	2.5520	1.5238		4.5546	3.9209	3.5319	3.4769	2.7782	2.1501	2.1531	1.0894	1.0886	1.0905
H6	1.0804	2.1057	3.4951	4.4761	4.5546		1.8383	2.4218	4.0969	3.7082	5.4471	4.6837	5.5292	3.8610	4.7605
H7	1.0818	2.1054	2.7759	3.9024	3.9209	1.8383		3.0583	3.5008	2.4426	4.6652	4.5189	4.9960	3.5547	3.7365
H8	2.0809	1.0856	2.2012	2.8560	3.5319	2.4218	3.0583		2.5460	3.0801	3.8145	2.6412	4.3514	3.1318	4.1698
H9	3.1895	2.1242	1.0931	2.1490	3.4769	4.0969	3.5008	2.5460		1.7529	2.4094	2.4938	4.2989	3.8317	3.7679
H10	2.6303	2.1301	1.0919	2.1590	2.7782	3.7082	2.4426	3.0801	1.7529		2.5045	3.0559	3.7759	3.1378	2.5926
H11	4.4972	3.4507	2.1474	1.0914	2.1501	5.4471	4.6652	3.8145	2.4094	2.5045		1.7470	2.4845	3.0639	2.5081
H12	3.9679	2.7524	2.1534	1.0924	2.1531	4.6837	4.5189	2.6412	2.4938	3.0559	1.7470		2.4921	2.5176	3.0637
H13	4.8059	4.0891	3.4968	2.1686	1.0894	5.5292	4.9960	4.3514	4.2989	3.7759	2.4845	2.4921		1.7628	1.7615
H14	3.2636	2.8072	2.8221	2.1709	1.0886	3.8610	3.5547	3.1318	3.8317	3.1378	3.0639	2.5176	1.7628		1.7588
H15	3.8896	3.4929	2.8098	2.1659	1.0905	4.7605	3.7365	4.1698	3.7679	2.5926	2.5081	3.0637	1.7615	1.7588

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	125.232	C1	C2	H8	119.009
C2	C1	H6	121.838	C2	C1	H7	121.690
C2	C3	C4	113.072	C2	C3	H9	108.966
C2	C3	H10	109.509	C3	C2	H8	115.759
C3	C4	C5	113.279	C3	C4	H11	108.748
C3	C4	H12	109.156	C4	C3	H9	108.771
C4	C3	H10	109.626	C4	C5	H13	111.073
C4	C5	H14	111.309	C4	C5	H15	110.793
C5	C4	H11	109.491	C5	C4	H12	109.666
H6	C1	H7	116.472	H9	C3	H10	106.691
H11	C4	H12	106.255	H13	C5	H14	108.069
H13	C5	H15	107.816	H14	C5	H15	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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