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	hartrees
Energy at 0K	-156.956616
Energy at 298.15K	-156.964665
HF Energy	-156.164327
Nuclear repulsion energy	117.803511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3083	16.17
2	A	3188	3023	2.65
3	A	3169	3005	21.43
4	A	3135	2972	33.02
5	A	3128	2966	35.40
6	A	3093	2932	7.52
7	A	3073	2913	24.97
8	A	3063	2904	23.44
9	A	1744	1653	8.60
10	A	1539	1460	5.40
11	A	1531	1452	5.62
12	A	1516	1438	3.20
13	A	1487	1410	2.44
14	A	1438	1363	2.35
15	A	1377	1306	1.84
16	A	1341	1272	0.87
17	A	1319	1250	0.16
18	A	1225	1162	0.31
19	A	1121	1063	4.23
20	A	1063	1008	2.45
21	A	1047	992	12.12
22	A	1005	953	1.64
23	A	976	925	40.16
24	A	881	835	1.58
25	A	807	766	2.25
26	A	671	636	9.31
27	A	439	417	0.65
28	A	323	307	0.49
29	A	244	232	0.04
30	A	108	103	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.708	-0.248	-0.295
C2	0.538	0.522	0.306
C3	-0.714	-0.293	0.345
C4	-1.843	0.017	-0.281
H5	-0.670	-1.206	0.921
H6	1.492	-0.535	-1.321
H7	2.615	0.351	-0.290
H8	1.904	-1.157	0.270
H9	0.799	0.828	1.319
H10	0.359	1.431	-0.263
H11	-1.925	0.918	-0.868
H12	-2.712	-0.615	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5242	2.5058	3.5610	2.8369	1.0868	1.0865	1.0877	2.1425	2.1548	3.8591	4.4362
C2	1.5242		1.4945	2.5036	2.1956	2.1617	2.1673	2.1643	1.0898	1.0877	2.7579	3.4840
C3	2.5058	1.4945		1.3272	1.0803	2.7749	3.4495	2.7579	2.1199	2.1195	2.0988	2.1020
C4	3.5610	2.5036	1.3272		2.0776	3.5368	4.4700	3.9649	3.1928	2.6164	1.0786	1.0768
H5	2.8369	2.1956	1.0803	2.0776		3.1856	3.8309	2.6548	2.5396	3.0678	3.0477	2.4143
H6	1.0868	2.1617	2.7749	3.5368	3.1856		1.7621	1.7571	3.0507	2.5038	3.7411	4.3461
H7	1.0865	2.1673	3.4495	4.4700	3.8309	1.7621		1.7586	2.4732	2.5017	4.6118	5.4142
H8	1.0877	2.1643	2.7579	3.9649	2.6548	1.7571	1.7586		2.5023	3.0611	4.5017	4.6738
H9	2.1425	1.0898	2.1199	3.1928	2.5396	3.0507	2.4732	2.5023		1.7494	3.4948	4.0972
H10	2.1548	1.0877	2.1195	2.6164	3.0678	2.5038	2.5017	3.0611	1.7494		2.4179	3.6905
H11	3.8591	2.7579	2.0988	1.0786	3.0477	3.7411	4.6118	4.5017	3.4948	2.4179		1.8405
H12	4.4362	3.4840	2.1020	1.0768	2.4143	4.3461	5.4142	4.6738	4.0972	3.6905	1.8405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.211	C1	C2	H9	108.964
C1	C2	H10	110.055	C2	C1	H6	110.656
C2	C1	H7	111.119	C2	C1	H8	110.813
C2	C3	C4	124.962	C2	C3	H5	116.086
C3	C2	H9	109.230	C3	C2	H10	109.322
C3	C4	H11	121.134	C3	C4	H12	121.594
C4	C3	H5	118.946	H6	C1	H7	108.351
H6	C1	H8	107.814	H7	C1	H8	107.967
H9	C2	H10	106.912	H11	C4	H12	117.272

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

using model chemistry: CCSD=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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