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	hartrees
Energy at 0K	-156.729106
Energy at 298.15K	-156.737071
HF Energy	-156.133489
Nuclear repulsion energy	116.769423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3078	21.63
2	A	3145	2999	4.73
3	A	3133	2987	35.28
4	A	3119	2974	37.34
5	A	3112	2967	36.79
6	A	3077	2934	7.83
7	A	3039	2898	25.26
8	A	3034	2893	33.43
9	A	1724	1644	6.80
10	A	1537	1466	8.12
11	A	1530	1459	7.81
12	A	1520	1449	2.50
13	A	1475	1406	3.21
14	A	1446	1379	4.34
15	A	1373	1309	1.23
16	A	1333	1271	0.88
17	A	1315	1254	0.04
18	A	1221	1164	0.18
19	A	1114	1062	4.39
20	A	1056	1006	1.31
21	A	1013	966	18.31
22	A	1002	955	2.67
23	A	912	870	43.91
24	A	874	834	1.16
25	A	802	764	2.57
26	A	649	619	10.76
27	A	435	415	0.61
28	A	323	308	0.61
29	A	234	223	0.04
30	A	105	100	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.250	-0.299
C2	0.544	0.525	0.311
C3	-0.720	-0.296	0.349
C4	-1.857	0.018	-0.284
H5	-0.676	-1.219	0.933
H6	1.499	-0.539	-1.332
H7	2.635	0.356	-0.302
H8	1.927	-1.165	0.269
H9	0.805	0.834	1.334
H10	0.364	1.445	-0.260
H11	-1.946	0.927	-0.879
H12	-2.737	-0.618	-0.229

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5354	2.5263	3.5883	2.8644	1.0960	1.0963	1.0969	2.1634	2.1718	3.8946	4.4740
C2	1.5354		1.5078	2.5254	2.2174	2.1786	2.1853	2.1840	1.1000	1.0980	2.7891	3.5165
C3	2.5263	1.5078		1.3391	1.0934	2.7954	3.4793	2.7875	2.1384	2.1391	2.1228	2.1229
C4	3.5883	2.5254	1.3391		2.0999	3.5602	4.5047	4.0035	3.2207	2.6395	1.0893	1.0876
H5	2.8644	2.2174	1.0934	2.0999		3.2138	3.8689	2.6870	2.5630	3.0986	3.0827	2.4415
H6	1.0960	2.1786	2.7954	3.5602	3.2138		1.7758	1.7721	3.0787	2.5255	3.7716	4.3786
H7	1.0963	2.1853	3.4793	4.5047	3.8689	1.7758		1.7721	2.5005	2.5194	4.6523	5.4602
H8	1.0969	2.1840	2.7875	4.0035	2.6870	1.7721	1.7721		2.5275	3.0882	4.5492	4.7226
H9	2.1634	1.1000	2.1384	3.2207	2.5630	3.0787	2.5005	2.5275		1.7634	3.5321	4.1353
H10	2.1718	1.0980	2.1391	2.6395	3.0986	2.5255	2.5194	3.0882	1.7634		2.4465	3.7245
H11	3.8946	2.7891	2.1228	1.0893	3.0827	3.7716	4.6523	4.5492	3.5321	2.4465		1.8535
H12	4.4740	3.5165	2.1229	1.0876	2.4415	4.3786	5.4602	4.7226	4.1353	3.7245	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.228	C1	C2	H9	109.234
C1	C2	H10	110.011	C2	C1	H6	110.669
C2	C1	H7	111.181	C2	C1	H8	111.038
C2	C3	C4	124.908	C2	C3	H5	116.052
C3	C2	H9	109.169	C3	C2	H10	109.346
C3	C4	H11	121.552	C3	C4	H12	121.707
C4	C3	H5	119.034	H6	C1	H7	108.200
H6	C1	H8	107.821	H7	C1	H8	107.798
H9	C2	H10	106.694	H11	C4	H12	116.741

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

using model chemistry: CCSD/6-311G*

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: CCSD/6-311G*

States and conformations

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