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	hartrees
Energy at 0K	-156.591461
Energy at 298.15K	-156.599547
HF Energy	-156.105793
Nuclear repulsion energy	117.400155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3090	20.43
2	A	3259	3017	4.13
3	A	3240	3000	31.97
4	A	3226	2987	35.99
5	A	3219	2980	34.91
6	A	3178	2942	10.37
7	A	3145	2911	25.90
8	A	3133	2901	31.49
9	A	1814	1679	6.01
10	A	1595	1477	5.02
11	A	1587	1469	5.50
12	A	1576	1459	2.49
13	A	1535	1421	2.03
14	A	1503	1391	2.12
15	A	1428	1322	2.69
16	A	1386	1283	1.24
17	A	1359	1258	0.06
18	A	1265	1171	0.23
19	A	1157	1072	4.22
20	A	1091	1010	3.69
21	A	1075	995	9.92
22	A	1037	960	2.44
23	A	993	919	43.03
24	A	904	837	1.18
25	A	832	771	2.39
26	A	681	631	8.79
27	A	449	416	0.72
28	A	332	307	0.46
29	A	245	227	0.03
30	A	110	102	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.248	-0.294
C2	0.540	0.523	0.306
C3	-0.718	-0.296	0.341
C4	-1.849	0.018	-0.278
H5	-0.668	-1.217	0.915
H6	1.503	-0.537	-1.323
H7	2.624	0.357	-0.290
H8	1.919	-1.158	0.274
H9	0.796	0.833	1.324
H10	0.363	1.436	-0.265
H11	-1.945	0.924	-0.864
H12	-2.724	-0.616	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5293	2.5166	3.5756	2.8441	1.0901	1.0905	1.0911	2.1518	2.1609	3.8863	4.4562
C2	1.5293		1.5012	2.5106	2.2037	2.1694	2.1744	2.1740	1.0939	1.0919	2.7754	3.4969
C3	2.5166	1.5012		1.3271	1.0865	2.7860	3.4634	2.7752	2.1291	2.1299	2.1081	2.1082
C4	3.5756	2.5106	1.3271		2.0842	3.5549	4.4859	3.9855	3.1982	2.6278	1.0829	1.0814
H5	2.8441	2.2037	1.0865	2.0842		3.1919	3.8432	2.6663	2.5520	3.0815	3.0623	2.4261
H6	1.0901	2.1694	2.7860	3.5549	3.1919		1.7667	1.7627	3.0627	2.5128	3.7727	4.3683
H7	1.0905	2.1744	3.4634	4.4859	3.8432	1.7667		1.7632	2.4843	2.5055	4.6393	5.4360
H8	1.0911	2.1740	2.7752	3.9855	2.6663	1.7627	1.7632		2.5146	3.0723	4.5337	4.7009
H9	2.1518	1.0939	2.1291	3.1982	2.5520	3.0627	2.4843	2.5146		1.7535	3.5081	4.1091
H10	2.1609	1.0919	2.1299	2.6278	3.0815	2.5128	2.5055	3.0723	1.7535		2.4387	3.7068
H11	3.8863	2.7754	2.1081	1.0829	3.0623	3.7727	4.6393	4.5337	3.5081	2.4387		1.8401
H12	4.4562	3.4969	2.1082	1.0814	2.4261	4.3683	5.4360	4.7009	4.1091	3.7068	1.8401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.281	C1	C2	H9	109.098
C1	C2	H10	109.928	C2	C1	H6	110.705
C2	C1	H7	111.085	C2	C1	H8	111.019
C2	C3	C4	125.052	C2	C3	H5	115.844
C3	C2	H9	109.248	C3	C2	H10	109.436
C3	C4	H11	121.701	C3	C4	H12	121.833
C4	C3	H5	119.099	H6	C1	H7	108.226
H6	C1	H8	107.827	H7	C1	H8	107.848
H9	C2	H10	106.688	H11	C4	H12	116.466

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

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

States and conformations

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