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	-195.497211
Energy at 298.15K	-195.507562
Nuclear repulsion energy	168.963379

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	3300	3086	28.68
2	A	3220	3011	5.25
3	A	3199	2992	32.20
4	A	3175	2969	44.17
5	A	3171	2966	64.96
6	A	3136	2933	24.40
7	A	3112	2911	6.28
8	A	3099	2898	21.78
9	A	3092	2892	48.39
10	A	3075	2876	21.21
11	A	1784	1668	5.85
12	A	1604	1500	6.56
13	A	1595	1491	6.96
14	A	1591	1488	1.21
15	A	1583	1481	2.10
16	A	1545	1445	1.34
17	A	1515	1417	3.42
18	A	1468	1373	0.67
19	A	1407	1316	0.45
20	A	1391	1301	0.87
21	A	1389	1299	0.48
22	A	1343	1256	0.08
23	A	1271	1189	0.63
24	A	1181	1104	1.01
25	A	1111	1039	4.13
26	A	1088	1018	2.47
27	A	1072	1002	12.70
28	A	1005	940	51.21
29	A	996	932	0.16
30	A	938	877	4.68
31	A	928	868	1.73
32	A	784	734	2.36
33	A	668	625	9.37
34	A	457	428	0.95
35	A	401	375	0.16
36	A	250	234	0.04
37	A	240	224	0.08
38	A	104	98	0.01
39	A	93	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31190.5 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 29169.4 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
0.60175	0.06974	0.06869

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	2.489	-0.224	-0.307
C2	1.426	0.349	0.270
C3	0.073	-0.308	0.445
C4	-1.060	0.451	-0.285
C5	-2.439	-0.201	-0.082
H6	3.435	0.296	-0.414
H7	2.454	-1.239	-0.693
H8	1.505	1.370	0.642
H9	0.117	-1.340	0.073
H10	-0.172	-0.368	1.515
H11	-1.086	1.489	0.071
H12	-0.822	0.495	-1.355
H13	-3.221	0.352	-0.612
H14	-2.441	-1.231	-0.456
H15	-2.706	-0.229	0.980

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3384	2.5315	3.6123	4.9334	1.0846	1.0865	2.0994	2.6490	3.2285	3.9821	3.5464	5.7470	5.0347	5.3517
C2	1.3384		1.5132	2.5484	3.9195	2.1234	2.1224	1.0899	2.1451	2.1487	2.7655	2.7772	4.7295	4.2400	4.2313
C3	2.5315	1.5132		1.5467	2.5694	3.5219	2.7984	2.2143	1.0979	1.0995	2.1709	2.1645	3.5220	2.8266	2.8310
C4	3.6123	2.5484	1.5467		1.5396	4.4990	3.9204	2.8778	2.1725	2.1675	1.0979	1.0969	2.1883	2.1840	2.1847
C5	4.9334	3.9195	2.5694	1.5396		5.9045	5.0393	4.3072	2.8024	2.7780	2.1712	2.1726	1.0946	1.0956	1.0957
H6	1.0846	2.1234	3.5219	4.4990	5.9045		1.8424	2.4481	3.7313	4.1445	4.7008	4.3640	6.6590	6.0718	6.3187
H7	1.0865	2.1224	2.7984	3.9204	5.0393	1.8424		3.0801	2.4618	3.5401	4.5342	3.7652	5.8944	4.9015	5.5175
H8	2.0994	1.0899	2.2143	2.8778	4.3072	2.4481	3.0801		3.0972	2.5683	2.6559	3.1889	4.9947	4.8527	4.5168
H9	2.6490	2.1451	1.0979	2.1725	2.8024	3.7313	2.4618	3.0972		1.7627	3.0742	2.5072	3.8042	2.6148	3.1659
H10	3.2285	2.1487	1.0995	2.1675	2.7780	4.1445	3.5401	2.5683	1.7627		2.5236	3.0664	3.7865	3.1273	2.5927
H11	3.9821	2.7655	2.1709	1.0979	2.1712	4.7008	4.5342	2.6559	3.0742	2.5236		1.7587	2.5141	3.0852	2.5304
H12	3.5464	2.7772	2.1645	1.0969	2.1726	4.3640	3.7652	3.1889	2.5072	3.0664	1.7587		2.5154	2.5318	3.0863
H13	5.7470	4.7295	3.5220	2.1883	1.0946	6.6590	5.8944	4.9947	3.8042	3.7865	2.5141	2.5154		1.7713	1.7718
H14	5.0347	4.2400	2.8266	2.1840	1.0956	6.0718	4.9015	4.8527	2.6148	3.1273	3.0852	2.5318	1.7713		1.7713
H15	5.3517	4.2313	2.8310	2.1847	1.0957	6.3187	5.5175	4.5168	3.1659	2.5927	2.5304	3.0863	1.7718	1.7713

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	125.072	C1	C2	H8	119.318
C2	C1	H6	122.070	C2	C1	H7	121.809
C2	C3	C4	112.778	C2	C3	H9	109.446
C2	C3	H10	109.637	C3	C2	H8	115.607
C3	C4	C5	112.717	C3	C4	H11	109.167
C3	C4	H12	108.736	C4	C3	H9	109.295
C4	C3	H10	108.821	C4	C5	H13	111.223
C4	C5	H14	110.820	C4	C5	H15	110.866
C5	C4	H11	109.676	C5	C4	H12	109.842
H6	C1	H7	116.121	H9	C3	H10	106.678
H11	C4	H12	106.507	H13	C5	H14	107.945
H13	C5	H15	107.985	H14	C5	H15	107.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-195.496947
Energy at 298.15K	-195.507385
HF Energy	-195.063438
Nuclear repulsion energy	172.370229

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	3300	3086	27.37
2	A	3219	3011	5.09
3	A	3196	2989	32.52
4	A	3186	2979	44.18
5	A	3171	2966	47.02
6	A	3131	2929	35.35
7	A	3120	2918	32.61
8	A	3102	2901	17.90
9	A	3091	2891	35.48
10	A	3078	2878	27.41
11	A	1782	1667	4.78
12	A	1602	1499	5.34
13	A	1595	1492	8.75
14	A	1591	1488	1.50
15	A	1582	1479	4.06
16	A	1545	1445	1.71
17	A	1516	1418	5.70
18	A	1467	1372	2.48
19	A	1435	1342	0.65
20	A	1400	1310	0.80
21	A	1366	1277	0.25
22	A	1329	1243	1.00
23	A	1267	1185	0.51
24	A	1166	1091	4.90
25	A	1127	1054	1.42
26	A	1082	1011	6.92
27	A	1071	1002	7.84
28	A	1005	940	54.65
29	A	975	912	0.48
30	A	942	881	0.26
31	A	899	841	2.18
32	A	815	762	3.20
33	A	669	626	8.82
34	A	454	425	0.44
35	A	412	386	1.57
36	A	306	286	0.14
37	A	230	215	0.09
38	A	120	112	0.02
39	A	90	84	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31217.5 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 29194.6 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 CID/6-31G

A	B	C
0.30053	0.09877	0.08415

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	-2.114	0.570	0.121
C2	-1.192	-0.245	-0.405
C3	-0.069	-0.907	0.365
C4	1.338	-0.525	-0.160
C5	1.672	0.966	0.025
H6	-2.900	1.015	-0.479
H7	-2.118	0.822	1.178
H8	-1.225	-0.470	-1.472
H9	-0.184	-1.998	0.307
H10	-0.145	-0.635	1.426
H11	2.085	-1.135	0.363
H12	1.408	-0.790	-1.224
H13	2.678	1.192	-0.344
H14	0.961	1.600	-0.514
H15	1.630	1.243	1.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3386	2.5342	3.6323	3.8074	1.0846	1.0864	2.0997	3.2174	2.6515	4.5381	4.0078	4.8538	3.3040	3.9241
C2	1.3386		1.5141	2.5571	3.1391	2.1238	2.1223	1.0902	2.1436	2.1452	3.4814	2.7797	4.1282	2.8372	3.5214
C3	2.5342	1.5141		1.5491	2.5794	3.5243	2.8018	2.2137	1.0987	1.0980	2.1658	2.1721	3.5282	2.8485	2.8330
C4	3.6323	2.5571	1.5491		1.5400	4.5203	3.9436	2.8794	2.1687	2.1745	1.0968	1.0980	2.1858	2.1871	2.1823
C5	3.8074	3.1391	2.5794	1.5400		4.5995	3.9643	3.5628	3.5087	2.7984	2.1678	2.1711	1.0947	1.0940	1.0959
H6	1.0846	2.1238	3.5243	4.5203	4.5995		1.8424	2.4486	4.1317	3.7338	5.4935	4.7298	5.5818	3.9047	4.7978
H7	1.0864	2.1223	2.8018	3.9436	3.9643	1.8424		3.0803	3.5283	2.4653	4.7074	4.5610	5.0452	3.5985	3.7734
H8	2.0997	1.0902	2.2137	2.8794	3.5628	2.4486	3.0803		2.5658	3.0968	3.8424	2.6641	4.3889	3.1586	4.1977
H9	3.2174	2.1436	1.0987	2.1687	3.5087	4.1317	3.5283	2.5658		1.7631	2.4285	2.5176	4.3344	3.8635	3.7945
H10	2.6515	2.1452	1.0980	2.1745	2.7984	3.7338	2.4653	3.0968	1.7631		2.5206	3.0754	3.8000	3.1595	2.6073
H11	4.5381	3.4814	2.1658	1.0968	2.1678	5.4935	4.7074	3.8424	2.4285	2.5206		1.7592	2.5026	3.0836	2.5258
H12	4.0078	2.7797	2.1721	1.0980	2.1711	4.7298	4.5610	2.6641	2.5176	3.0754	1.7592		2.5127	2.5327	3.0839
H13	4.8538	4.1282	3.5282	2.1858	1.0947	5.5818	5.0452	4.3889	4.3344	3.8000	2.5026	2.5127		1.7727	1.7719
H14	3.3040	2.8372	2.8485	2.1871	1.0940	3.9047	3.5985	3.1586	3.8635	3.1595	3.0836	2.5327	1.7727		1.7694
H15	3.9241	3.5214	2.8330	2.1823	1.0959	4.7978	3.7734	4.1977	3.7945	2.6073	2.5258	3.0839	1.7719	1.7694

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	125.227	C1	C2	H8	119.305
C2	C1	H6	122.086	C2	C1	H7	121.786
C2	C3	C4	113.186	C2	C3	H9	109.229
C2	C3	H10	109.390	C3	C2	H8	115.468
C3	C4	C5	113.234	C3	C4	H11	108.671
C3	C4	H12	109.090	C4	C3	H9	108.789
C4	C3	H10	109.278	C4	C5	H13	110.987
C4	C5	H14	111.138	C4	C5	H15	110.640
C5	C4	H11	109.445	C5	C4	H12	109.635
H6	C1	H7	116.128	H9	C3	H10	106.765
H11	C4	H12	106.543	H13	C5	H14	108.181
H13	C5	H15	107.966	H14	C5	H15	107.800

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)