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	hartrees
Energy at 0K	-195.947421
Energy at 298.15K	-195.957646
HF Energy	-195.206072
Nuclear repulsion energy	170.427708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3115	14.35
2	A	3192	3026	4.02
3	A	3180	3014	23.73
4	A	3169	3004	31.45
5	A	3166	3001	46.31
6	A	3135	2972	17.59
7	A	3113	2951	3.34
8	A	3082	2921	41.39
9	A	3077	2917	22.81
10	A	3062	2903	14.30
11	A	1705	1617	7.83
12	A	1527	1447	6.52
13	A	1523	1443	6.69
14	A	1511	1432	1.00
15	A	1500	1422	3.24
16	A	1475	1399	0.99
17	A	1435	1360	2.40
18	A	1406	1333	0.47
19	A	1346	1276	0.72
20	A	1334	1265	0.18
21	A	1310	1242	2.22
22	A	1284	1217	0.12
23	A	1215	1152	0.30
24	A	1137	1078	0.78
25	A	1083	1027	1.66
26	A	1047	992	3.24
27	A	1014	961	18.77
28	A	971	920	0.75
29	A	906	859	4.56
30	A	892	845	0.14
31	A	875	830	40.57
32	A	758	719	1.52
33	A	637	604	9.62
34	A	441	418	1.09
35	A	388	368	0.28
36	A	250	237	0.01
37	A	232	220	0.13
38	A	107	101	0.04
39	A	101	95	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.458	-0.243	-0.303
C2	1.407	0.360	0.257
C3	0.071	-0.282	0.459
C4	-1.046	0.446	-0.289
C5	-2.406	-0.211	-0.084
H6	3.399	0.272	-0.444
H7	2.402	-1.272	-0.637
H8	1.500	1.394	0.581
H9	0.114	-1.322	0.124
H10	-0.171	-0.298	1.528
H11	-1.084	1.487	0.045
H12	-0.799	0.465	-1.353
H13	-3.190	0.317	-0.629
H14	-2.392	-1.244	-0.435
H15	-2.677	-0.220	0.973

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3342	2.5059	3.5712	4.8690	1.0818	1.0836	2.0921	2.6152	3.2037	3.9565	3.4945	5.6849	4.9533	5.2906
C2	1.3342		1.4965	2.5154	3.8714	2.1128	2.1100	1.0874	2.1261	2.1303	2.7424	2.7338	4.6825	4.1816	4.1868
C3	2.5059	1.4965		1.5292	2.5372	3.4923	2.7597	2.2060	1.0939	1.0954	2.1526	2.1448	3.4896	2.7910	2.7959
C4	3.5712	2.5154	1.5292		1.5241	4.4511	3.8685	2.8529	2.1551	2.1492	1.0935	1.0928	2.1745	2.1654	2.1666
C5	4.8690	3.8714	2.5372	1.5241		5.8360	4.9549	4.2754	2.7624	2.7573	2.1562	2.1562	1.0905	1.0913	1.0915
H6	1.0818	2.1128	3.4923	4.4511	5.8360		1.8479	2.4316	3.6948	4.1175	4.6696	4.2995	6.5915	5.9854	6.2577
H7	1.0836	2.1100	2.7597	3.8685	4.9549	1.8479		3.0666	2.4115	3.5007	4.4974	3.7120	5.8135	4.7979	5.4306
H8	2.0921	1.0874	2.2060	2.8529	4.2754	2.4316	3.0666		3.0835	2.5596	2.6404	3.1448	4.9622	4.8102	4.4951
H9	2.6152	2.1261	1.0939	2.1551	2.7624	3.6948	2.4115	3.0835		1.7613	3.0549	2.4919	3.7644	2.5684	3.1184
H10	3.2037	2.1303	1.0954	2.1492	2.7573	4.1175	3.5007	2.5596	1.7613		2.4931	3.0454	3.7607	3.1111	2.5675
H11	3.9565	2.7424	2.1526	1.0935	2.1562	4.6696	4.4974	2.6404	3.0549	2.4931		1.7549	2.5023	3.0661	2.5126
H12	3.4945	2.7338	2.1448	1.0928	2.1562	4.2995	3.7120	3.1448	2.4919	3.0454	1.7549		2.5027	2.5100	3.0668
H13	5.6849	4.6825	3.4896	2.1745	1.0905	6.5915	5.8135	4.9622	3.7644	3.7607	2.5023	2.5027		1.7641	1.7657
H14	4.9533	4.1816	2.7910	2.1654	1.0913	5.9854	4.7979	4.8102	2.5684	3.1111	3.0661	2.5100	1.7641		1.7643
H15	5.2906	4.1868	2.7959	2.1666	1.0915	6.2577	5.4306	4.4951	3.1184	2.5675	2.5126	3.0668	1.7657	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.466	C1	C2	H8	119.173
C2	C1	H6	121.625	C2	C1	H7	121.207
C2	C3	C4	112.466	C2	C3	H9	109.340
C2	C3	H10	109.582	C3	C2	H8	116.352
C3	C4	C5	112.393	C3	C4	H11	109.194
C3	C4	H12	108.627	C4	C3	H9	109.366
C4	C3	H10	108.816	C4	C5	H13	111.457
C4	C5	H14	110.681	C4	C5	H15	110.768
C5	C4	H11	109.821	C5	C4	H12	109.865
H6	C1	H7	117.168	H9	C3	H10	107.124
H11	C4	H12	106.774	H13	C5	H14	107.903
H13	C5	H15	108.038	H14	C5	H15	107.857

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

using model chemistry: MP2/TZVP

States and conformations

	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/TZVP

States and conformations

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