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 MP4/3-21G

	hartrees
Energy at 0K	-194.584242
Energy at 298.15K	-194.594441
HF Energy	-194.059015
Nuclear repulsion energy	168.112598

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 MP4/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3195	3098
2	A	3117	3023
3	A	3104	3010
4	A	3094	3001
5	A	3092	2999
6	A	3067	2974
7	A	3042	2951
8	A	3025	2934
9	A	3022	2930
10	A	3005	2914
11	A	1672	1622
12	A	1582	1534
13	A	1579	1531
14	A	1568	1521
15	A	1553	1506
16	A	1510	1465
17	A	1471	1427
18	A	1406	1363
19	A	1373	1331
20	A	1355	1314
21	A	1343	1303
22	A	1312	1273
23	A	1224	1187
24	A	1135	1101
25	A	1070	1038
26	A	1023	993
27	A	1014	983
28	A	935	906
29	A	931	903
30	A	909	882
31	A	886	859
32	A	759	737
33	A	636	617
34	A	445	432
35	A	383	372
36	A	250	243
37	A	239	232
38	A	103	100
39	A	85	83

Unscaled Zero Point Vibrational Energy (zpe) 30256.9 cm^-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 29343.1 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 MP4/3-21G

A	B	C
0.57495	0.06956	0.06885

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

Geometric Data calculated at MP4/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.478	-0.238	-0.326
C2	1.435	0.357	0.283
C3	0.070	-0.293	0.492
C4	-1.047	0.444	-0.313
C5	-2.445	-0.202	-0.089
H6	3.430	0.271	-0.475
H7	2.415	-1.264	-0.695
H8	1.527	1.389	0.638
H9	0.112	-1.347	0.169
H10	-0.195	-0.280	1.563
H11	-1.073	1.503	-0.008
H12	-0.787	0.415	-1.382
H13	-3.219	0.326	-0.664
H14	-2.432	-1.256	-0.406
H15	-2.716	-0.165	0.977

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3468	2.5437	3.5904	4.9282	1.0901	1.0919	2.1168	2.6596	3.2732	3.9669	3.4922	5.7347	5.0145	5.3549
C2	1.3468		1.5261	2.5540	3.9369	2.1366	2.1320	1.0947	2.1603	2.1678	2.7717	2.7766	4.7493	4.2456	4.2401
C3	2.5437	1.5261		1.5615	2.5821	3.5419	2.8019	2.2298	1.1031	1.1035	2.1860	2.1782	3.5405	2.8267	2.8302
C4	3.5904	2.5540	1.5615		1.5558	4.4838	3.8793	2.9019	2.1873	2.1840	1.1020	1.1010	2.2033	2.1943	2.1951
C5	4.9282	3.9369	2.5821	1.5558		5.9065	5.0108	4.3393	2.8129	2.7920	2.1900	2.1915	1.0997	1.1003	1.1004
H6	1.0901	2.1366	3.5419	4.4838	5.9065		1.8533	2.4723	3.7476	4.1951	4.6916	4.3155	6.6523	6.0579	6.3301
H7	1.0919	2.1320	2.8019	3.8793	5.0108	1.8533		3.0987	2.4613	3.5884	4.5041	3.6791	5.8539	4.8552	5.5067
H8	2.1168	1.0947	2.2298	2.9019	4.3393	2.4723	3.0987		3.1154	2.5700	2.6805	3.2218	5.0347	4.8736	4.5305
H9	2.6596	2.1603	1.1031	2.1873	2.8129	3.7476	2.4613	3.1154		1.7816	3.0911	2.5133	3.8193	2.6094	3.1691
H10	3.2732	2.1678	1.1035	2.1840	2.7920	4.1951	3.5884	2.5700	1.7816		2.5331	3.0831	3.8043	3.1356	2.5904
H11	3.9669	2.7717	2.1860	1.1020	2.1900	4.6916	4.5041	2.6805	3.0911	2.5331		1.7762	2.5347	3.1008	2.5400
H12	3.4922	2.7766	2.1782	1.1010	2.1915	4.3155	3.6791	3.2218	2.5133	3.0831	1.7762		2.5381	2.5396	3.1022
H13	5.7347	4.7493	3.5405	2.2033	1.0997	6.6523	5.8539	5.0347	3.8193	3.8043	2.5347	2.5381		1.7851	1.7855
H14	5.0145	4.2456	2.8267	2.1943	1.1003	6.0579	4.8552	4.8736	2.6094	3.1356	3.1008	2.5396	1.7851		1.7840
H15	5.3549	4.2401	2.8302	2.1951	1.1004	6.3301	5.5067	4.5305	3.1691	2.5904	2.5400	3.1022	1.7855	1.7840

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	124.491	C1	C2	H8	119.866
C2	C1	H6	122.159	C2	C1	H7	121.560
C2	C3	C4	111.611	C2	C3	H9	109.455
C2	C3	H10	110.013	C3	C2	H8	115.614
C3	C4	C5	111.848	C3	C4	H11	109.094
C3	C4	H12	108.553	C4	C3	H9	109.133
C4	C3	H10	108.857	C4	C5	H13	110.969
C4	C5	H14	110.226	C4	C5	H15	110.288
C5	C4	H11	109.794	C5	C4	H12	109.971
H6	C1	H7	116.280	H9	C3	H10	107.683
H11	C4	H12	107.469	H13	C5	H14	108.467
H13	C5	H15	108.494	H14	C5	H15	108.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP4/3-21G

	hartrees
Energy at 0K	-194.584593
Energy at 298.15K	-194.594892
HF Energy	-194.059022
Nuclear repulsion energy	172.001346

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 MP4/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3195	3098
2	A	3117	3023
3	A	3109	3015
4	A	3101	3007
5	A	3091	2997
6	A	3061	2969
7	A	3049	2957
8	A	3026	2935
9	A	3020	2929
10	A	3006	2915
11	A	1671	1621
12	A	1585	1537
13	A	1578	1530
14	A	1566	1518
15	A	1551	1504
16	A	1510	1464
17	A	1471	1427
18	A	1413	1370
19	A	1387	1345
20	A	1356	1315
21	A	1330	1290
22	A	1296	1257
23	A	1219	1183
24	A	1129	1094
25	A	1070	1038
26	A	1028	997
27	A	1024	993
28	A	935	907
29	A	919	891
30	A	910	883
31	A	851	825
32	A	783	760
33	A	642	622
34	A	436	423
35	A	401	389
36	A	304	295
37	A	231	224
38	A	123	119
39	A	85	82

Unscaled Zero Point Vibrational Energy (zpe) 30288.4 cm^-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 29373.7 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 MP4/3-21G

A	B	C
0.28646	0.10187	0.08537

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

Geometric Data calculated at MP4/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.070	0.593	0.114
C2	-1.191	-0.289	-0.397
C3	-0.053	-0.938	0.387
C4	1.346	-0.521	-0.174
C5	1.614	0.999	0.018
H6	-2.862	1.039	-0.488
H7	-2.030	0.898	1.162
H8	-1.255	-0.573	-1.453
H9	-0.152	-2.035	0.339
H10	-0.122	-0.639	1.447
H11	2.127	-1.102	0.341
H12	1.393	-0.776	-1.245
H13	2.593	1.280	-0.397
H14	0.834	1.589	-0.482
H15	1.604	1.251	1.089

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3470	2.5470	3.6047	3.7082	1.0902	1.0919	2.1169	3.2622	2.6629	4.5325	3.9643	4.7416	3.1277	3.8576
C2	1.3470		1.5262	2.5567	3.1144	2.1370	2.1318	1.0951	2.1610	2.1599	3.4947	2.7623	4.0965	2.7629	3.5199
C3	2.5470	1.5262		1.5638	2.5822	3.5445	2.8066	2.2277	1.1032	1.1031	2.1870	2.1866	3.5408	2.8152	2.8335
C4	3.6047	2.5567	1.5638		1.5550	4.4986	3.8978	2.8987	2.1907	2.1897	1.1015	1.1021	2.2019	2.1922	2.1909
C5	3.7082	3.1144	2.5822	1.5550		4.5050	3.8213	3.5869	3.5255	2.7824	2.1865	2.1891	1.0997	1.0983	1.1007
H6	1.0902	2.1370	3.5445	4.4986	4.5050		1.8535	2.4725	4.1813	3.7509	5.4921	4.6874	5.4615	3.7368	4.7407
H7	1.0919	2.1318	2.8066	3.8978	3.8213	1.8535		3.0987	3.5790	2.4666	4.6857	4.5068	4.8942	3.3743	3.6517
H8	2.1169	1.0951	2.2277	2.8987	3.5869	2.4725	3.0987		2.5623	3.1139	3.8646	2.6637	4.3997	3.1588	4.2379
H9	3.2622	2.1610	1.1032	2.1907	3.5255	4.1813	3.5790	2.5623		1.7827	2.4625	2.5457	4.3666	3.8443	3.8007
H10	2.6629	2.1599	1.1031	2.1897	2.7824	3.7509	2.4666	3.1139	1.7827		2.5487	3.0918	3.8021	3.0983	2.5845
H11	4.5325	3.4947	2.1870	1.1015	2.1865	5.4921	4.6857	3.8646	2.4625	2.5487		1.7777	2.5367	3.0965	2.5240
H12	3.9643	2.7623	2.1866	1.1021	2.1891	4.6874	4.5068	2.6637	2.5457	3.0918	1.7777		2.5270	2.5462	3.0983
H13	4.7416	4.0965	3.5408	2.2019	1.0997	5.4615	4.8942	4.3997	4.3666	3.8021	2.5367	2.5270		1.7881	1.7855
H14	3.1277	2.7629	2.8152	2.1922	1.0983	3.7368	3.3743	3.1588	3.8443	3.0983	3.0965	2.5462	1.7881		1.7818
H15	3.8576	3.5199	2.8335	2.1909	1.1007	4.7407	3.6517	4.2379	3.8007	2.5845	2.5240	3.0983	1.7855	1.7818

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	124.750	C1	C2	H8	119.836
C2	C1	H6	122.171	C2	C1	H7	121.527
C2	C3	C4	111.662	C2	C3	H9	109.493
C2	C3	H10	109.405	C3	C2	H8	115.405
C3	C4	C5	111.777	C3	C4	H11	109.047
C3	C4	H12	108.977	C4	C3	H9	109.232
C4	C3	H10	109.159	C4	C5	H13	110.923
C4	C5	H14	110.237	C4	C5	H15	110.001
C5	C4	H11	109.613	C5	C4	H12	109.772
H6	C1	H7	116.301	H9	C3	H10	107.807
H11	C4	H12	107.556	H13	C5	H14	108.886
H13	C5	H15	108.479	H14	C5	H15	108.248

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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