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	hartrees
Energy at 0K	-156.685979
Energy at 298.15K	-156.693998
HF Energy	-156.118537
Nuclear repulsion energy	117.363614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3125	16.32
2	A	3239	3033	3.98
3	A	3228	3023	34.97
4	A	3224	3019	36.12
5	A	3221	3016	10.95
6	A	3173	2971	11.36
7	A	3127	2929	25.52
8	A	3116	2918	25.02
9	A	1739	1629	3.71
10	A	1566	1466	3.33
11	A	1559	1460	4.73
12	A	1540	1442	2.49
13	A	1501	1406	1.09
14	A	1461	1369	1.04
15	A	1387	1299	2.86
16	A	1347	1261	1.53
17	A	1329	1245	0.10
18	A	1235	1157	0.20
19	A	1128	1056	3.08
20	A	1071	1003	1.90
21	A	1044	977	13.67
22	A	1011	947	2.06
23	A	931	872	33.51
24	A	890	834	1.29
25	A	812	760	2.23
26	A	661	619	7.74
27	A	438	410	0.62
28	A	324	303	0.42
29	A	247	231	0.03
30	A	108	101	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-0.251	-0.301
C2	0.541	0.524	0.311
C3	-0.715	-0.293	0.357
C4	-1.845	0.017	-0.288
H5	-0.675	-1.205	0.945
H6	1.479	-0.541	-1.325
H7	2.618	0.349	-0.311
H8	1.912	-1.159	0.267
H9	0.811	0.836	1.324
H10	0.359	1.435	-0.262
H11	-1.922	0.916	-0.886
H12	-2.721	-0.613	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5292	2.5116	3.5642	2.8539	1.0891	1.0895	1.0899	2.1517	2.1605	3.8582	4.4452
C2	1.5292		1.4988	2.5123	2.2069	2.1659	2.1750	2.1709	1.0935	1.0920	2.7665	3.4977
C3	2.5116	1.4988		1.3378	1.0864	2.7752	3.4591	2.7672	2.1301	2.1263	2.1123	2.1159
C4	3.5642	2.5123	1.3378		2.0938	3.5265	4.4757	3.9757	3.2130	2.6210	1.0823	1.0806
H5	2.8539	2.2069	1.0864	2.0938		3.1989	3.8518	2.6744	2.5532	3.0817	3.0669	2.4345
H6	1.0891	2.1659	2.7752	3.5265	3.1989		1.7661	1.7616	3.0598	2.5081	3.7255	4.3399
H7	1.0895	2.1750	3.4591	4.4757	3.8518	1.7661		1.7628	2.4854	2.5073	4.6111	5.4258
H8	1.0899	2.1709	2.7672	3.9757	2.6744	1.7616	1.7628		2.5126	3.0695	4.5089	4.6916
H9	2.1517	1.0935	2.1301	3.2130	2.5532	3.0598	2.4854	2.5126		1.7544	3.5152	4.1234
H10	2.1605	1.0920	2.1263	2.6210	3.0817	2.5081	2.5073	3.0695	1.7544		2.4208	3.6992
H11	3.8582	2.7665	2.1123	1.0823	3.0669	3.7255	4.6111	4.5089	3.5152	2.4208		1.8448
H12	4.4452	3.4977	2.1159	1.0806	2.4345	4.3399	5.4258	4.6916	4.1234	3.6992	1.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.078	C1	C2	H9	109.120
C1	C2	H10	109.899	C2	C1	H6	110.495
C2	C1	H7	111.205	C2	C1	H8	110.848
C2	C3	C4	124.570	C2	C3	H5	116.313
C3	C2	H9	109.514	C3	C2	H10	109.304
C3	C4	H11	121.221	C3	C4	H12	121.714
C4	C3	H5	119.106	H6	C1	H7	108.326
H6	C1	H8	107.885	H7	C1	H8	107.964
H9	C2	H10	106.783	H11	C4	H12	117.065

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: MP2/6-31G**

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 CH2CHCH2CH3 (1-Butene)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)