CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-194.524429
Energy at 298.15K	-194.534725
HF Energy	-194.060488
Nuclear repulsion energy	168.809706

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3108	18.94
2	A	3173	3030	4.21
3	A	3161	3018	38.96
4	A	3157	3014	30.00
5	A	3154	3012	29.00
6	A	3129	2988	7.41
7	A	3104	2964	4.01
8	A	3085	2946	28.17
9	A	3080	2940	18.00
10	A	3062	2924	12.72
11	A	1692	1615	3.96
12	A	1606	1533	4.76
13	A	1603	1530	6.67
14	A	1591	1519	1.62
15	A	1575	1504	2.36
16	A	1533	1464	0.93
17	A	1492	1425	3.24
18	A	1424	1360	0.97
19	A	1394	1331	0.38
20	A	1376	1314	0.19
21	A	1363	1301	0.52
22	A	1332	1272	0.09
23	A	1243	1186	0.80
24	A	1153	1101	2.27
25	A	1086	1037	6.43
26	A	1051	1003	15.36
27	A	1036	989	1.27
28	A	960	917	41.29
29	A	950	907	0.58
30	A	924	883	2.84
31	A	903	862	5.02
32	A	771	736	3.28
33	A	653	623	9.98
34	A	453	433	0.95
35	A	389	372	0.18
36	A	256	245	0.03
37	A	244	233	0.17
38	A	107	102	0.00
39	A	90	86	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30804.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 29411.7 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/3-21G

A	B	C
0.57791	0.07015	0.06953

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.465	-0.240	-0.327
C2	1.429	0.357	0.283
C3	0.069	-0.286	0.498
C4	-1.040	0.435	-0.320
C5	-2.435	-0.199	-0.087
H6	3.413	0.266	-0.480
H7	2.397	-1.262	-0.691
H8	1.527	1.384	0.634
H9	0.111	-1.341	0.195
H10	-0.198	-0.254	1.563
H11	-1.063	1.495	-0.038
H12	-0.778	0.383	-1.383
H13	-3.203	0.317	-0.672
H14	-2.425	-1.255	-0.380
H15	-2.707	-0.139	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3424	2.5338	3.5695	4.9054	1.0858	1.0875	2.1075	2.6502	3.2652	3.9418	3.4673	5.7055	4.9945	5.3340
C2	1.3424		1.5188	2.5427	3.9205	2.1281	2.1237	1.0903	2.1509	2.1581	2.7577	2.7655	4.7293	4.2297	4.2223
C3	2.5338	1.5188		1.5554	2.5726	3.5272	2.7905	2.2212	1.0987	1.0990	2.1771	2.1688	3.5271	2.8166	2.8209
C4	3.5695	2.5427	1.5554		1.5493	4.4597	3.8519	2.8993	2.1786	2.1751	1.0974	1.0964	2.1944	2.1855	2.1862
C5	4.9054	3.9205	2.5726	1.5493		5.8795	4.9844	4.3272	2.8046	2.7800	2.1806	2.1825	1.0953	1.0957	1.0957
H6	1.0858	2.1281	3.5272	4.4597	5.8795		1.8473	2.4595	3.7337	4.1812	4.6627	4.2896	6.6193	6.0342	6.3037
H7	1.0875	2.1237	2.7905	3.8519	4.9844	1.8473		3.0854	2.4531	3.5824	4.4725	3.6431	5.8187	4.8327	5.4855
H8	2.1075	1.0903	2.2212	2.8993	4.3272	2.4595	3.0854		3.1027	2.5539	2.6782	3.2235	5.0224	4.8598	4.5130
H9	2.6502	2.1509	1.0987	2.1786	2.8046	3.7337	2.4531	3.1027		1.7745	3.0785	2.5012	3.8061	2.6026	3.1617
H10	3.2652	2.1581	1.0990	2.1751	2.7800	4.1812	3.5824	2.5539	1.7745		2.5240	3.0700	3.7889	3.1211	2.5808
H11	3.9418	2.7577	2.1771	1.0974	2.1806	4.6627	4.4725	2.6782	3.0785	2.5240		1.7688	2.5244	3.0880	2.5290
H12	3.4673	2.7655	2.1688	1.0964	2.1825	4.2896	3.6431	3.2235	2.5012	3.0700	1.7688		2.5275	2.5299	3.0895
H13	5.7055	4.7293	3.5271	2.1944	1.0953	6.6193	5.8187	5.0224	3.8061	3.7889	2.5244	2.5275		1.7774	1.7778
H14	4.9945	4.2297	2.8166	2.1855	1.0957	6.0342	4.8327	4.8598	2.6026	3.1211	3.0880	2.5299	1.7774		1.7766
H15	5.3340	4.2223	2.8209	2.1862	1.0957	6.3037	5.4855	4.5130	3.1617	2.5808	2.5290	3.0895	1.7778	1.7766

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	124.530	C1	C2	H8	119.710
C2	C1	H6	122.072	C2	C1	H7	121.495
C2	C3	C4	111.600	C2	C3	H9	109.473
C2	C3	H10	110.017	C3	C2	H8	115.736
C3	C4	C5	111.919	C3	C4	H11	109.085
C3	C4	H12	108.505	C4	C3	H9	109.125
C4	C3	H10	108.840	C4	C5	H13	110.980
C4	C5	H14	110.257	C4	C5	H15	110.311
C5	C4	H11	109.774	C5	C4	H12	109.983
H6	C1	H7	116.432	H9	C3	H10	107.697
H11	C4	H12	107.460	H13	C5	H14	108.427
H13	C5	H15	108.461	H14	C5	H15	108.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-194.524866
Energy at 298.15K	-194.535258
HF Energy	-194.060471
Nuclear repulsion energy	172.722695

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3108	17.81
2	A	3172	3029	4.95
3	A	3171	3028	25.87
4	A	3158	3015	29.12
5	A	3152	3010	25.70
6	A	3123	2982	17.30
7	A	3109	2969	20.70
8	A	3084	2944	16.81
9	A	3080	2940	19.02
10	A	3063	2924	18.68
11	A	1691	1614	3.32
12	A	1609	1536	3.90
13	A	1601	1529	7.29
14	A	1589	1517	1.95
15	A	1572	1501	5.23
16	A	1533	1463	1.31
17	A	1492	1424	5.78
18	A	1434	1369	2.25
19	A	1407	1343	0.78
20	A	1378	1316	0.72
21	A	1350	1289	0.44
22	A	1315	1256	1.34
23	A	1238	1182	0.63
24	A	1146	1095	4.15
25	A	1088	1038	5.29
26	A	1051	1004	14.88
27	A	1049	1001	1.20
28	A	960	917	45.42
29	A	936	894	0.58
30	A	926	885	1.30
31	A	869	830	1.99
32	A	798	762	3.99
33	A	657	627	9.06
34	A	443	423	0.34
35	A	408	390	2.57
36	A	310	296	0.16
37	A	237	226	0.21
38	A	126	120	0.02
39	A	87	83	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30832.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 29438.4 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 MP2=FULL/3-21G

A	B	C
0.28834	0.10289	0.08613

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.060	0.593	0.114
C2	-1.185	-0.290	-0.395
C3	-0.053	-0.936	0.384
C4	1.340	-0.518	-0.172
C5	1.605	0.996	0.017
H6	-2.848	1.036	-0.487
H7	-2.018	0.896	1.158
H8	-1.254	-0.573	-1.446
H9	-0.150	-2.029	0.334
H10	-0.122	-0.641	1.441
H11	2.119	-1.095	0.342
H12	1.390	-0.773	-1.239
H13	2.581	1.277	-0.393
H14	0.829	1.582	-0.484
H15	1.592	1.249	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3427	2.5371	3.5885	3.6883	1.0859	1.0874	2.1077	3.2515	2.6529	4.5123	3.9495	4.7184	3.1114	3.8346
C2	1.3427		1.5188	2.5456	3.0994	2.1285	2.1236	1.0908	2.1519	2.1503	3.4796	2.7528	4.0787	2.7504	3.5018
C3	2.5371	1.5188		1.5577	2.5720	3.5297	2.7954	2.2190	1.0988	1.0988	2.1780	2.1779	3.5268	2.8051	2.8225
C4	3.5885	2.5456	1.5577		1.5481	4.4782	3.8787	2.8904	2.1819	2.1807	1.0971	1.0975	2.1928	2.1831	2.1819
C5	3.6883	3.0994	2.5720	1.5481		4.4814	3.7992	3.5739	3.5114	2.7729	2.1771	2.1798	1.0953	1.0938	1.0961
H6	1.0859	2.1285	3.5297	4.4782	4.4814		1.8476	2.4595	4.1655	3.7364	5.4676	4.6689	5.4348	3.7169	4.7139
H7	1.0874	2.1236	2.7954	3.8787	3.7992	1.8476		3.0855	3.5674	2.4572	4.6624	4.4879	4.8679	3.3564	3.6272
H8	2.1077	1.0908	2.2190	2.8904	3.5739	2.4595	3.0855		2.5515	3.1015	3.8528	2.6596	4.3855	3.1470	4.2204
H9	3.2515	2.1519	1.0988	2.1819	3.5114	4.1655	3.5674	2.5515		1.7754	2.4532	2.5341	4.3491	3.8294	3.7866
H10	2.6529	2.1503	1.0988	2.1807	2.7729	3.7364	2.4572	3.1015	1.7754		2.5363	3.0793	3.7878	3.0900	2.5760
H11	4.5123	3.4796	2.1780	1.0971	2.1771	5.4676	4.6624	3.8528	2.4532	2.5363		1.7701	2.5257	3.0836	2.5137
H12	3.9495	2.7528	2.1779	1.0975	2.1798	4.6689	4.4879	2.6596	2.5341	3.0793	1.7701		2.5168	2.5356	3.0855
H13	4.7184	4.0787	3.5268	2.1928	1.0953	5.4348	4.8679	4.3855	4.3491	3.7878	2.5257	2.5168		1.7806	1.7777
H14	3.1114	2.7504	2.8051	2.1831	1.0938	3.7169	3.3564	3.1470	3.8294	3.0900	3.0836	2.5356	1.7806		1.7744
H15	3.8346	3.5018	2.8225	2.1819	1.0961	4.7139	3.6272	4.2204	3.7866	2.5760	2.5137	3.0855	1.7777	1.7744

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	124.797	C1	C2	H8	119.672
C2	C1	H6	122.078	C2	C1	H7	121.463
C2	C3	C4	111.668	C2	C3	H9	109.544
C2	C3	H10	109.417	C3	C2	H8	115.524
C3	C4	C5	111.815	C3	C4	H11	109.019
C3	C4	H12	108.986	C4	C3	H9	109.226
C4	C3	H10	109.126	C4	C5	H13	110.936
C4	C5	H14	110.263	C4	C5	H15	110.033
C5	C4	H11	109.605	C5	C4	H12	109.787
H6	C1	H7	116.458	H9	C3	H10	107.777
H11	C4	H12	107.527	H13	C5	H14	108.861
H13	C5	H15	108.430	H14	C5	H15	108.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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