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	hartrees
Energy at 0K	-156.790076
Energy at 298.15K	-156.798055
HF Energy	-156.146106
Nuclear repulsion energy	116.796924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3245	19.75
2	A	3161	3161	4.63
3	A	3148	3148	30.43
4	A	3131	3131	38.36
5	A	3126	3126	37.59
6	A	3091	3091	7.64
7	A	3051	3051	24.35
8	A	3047	3047	33.18
9	A	1721	1721	5.99
10	A	1527	1527	4.30
11	A	1521	1521	5.67
12	A	1506	1506	2.36
13	A	1472	1472	2.16
14	A	1437	1437	1.86
15	A	1371	1371	2.59
16	A	1324	1324	1.29
17	A	1309	1309	0.17
18	A	1215	1215	0.25
19	A	1112	1112	3.63
20	A	1054	1054	1.41
21	A	1020	1020	15.74
22	A	995	995	1.40
23	A	923	923	36.47
24	A	873	873	1.06
25	A	802	802	1.85
26	A	650	650	9.10
27	A	433	433	0.59
28	A	319	319	0.50
29	A	237	237	0.04
30	A	106	106	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.249	-0.300
C2	0.543	0.524	0.314
C3	-0.720	-0.299	0.349
C4	-1.856	0.020	-0.285
H5	-0.675	-1.225	0.926
H6	1.495	-0.537	-1.333
H7	2.633	0.359	-0.303
H8	1.925	-1.164	0.268
H9	0.805	0.827	1.337
H10	0.361	1.444	-0.257
H11	-1.938	0.933	-0.872
H12	-2.735	-0.616	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5368	2.5269	3.5874	2.8630	1.0959	1.0959	1.0967	2.1631	2.1714	3.8879	4.4721
C2	1.5368		1.5084	2.5235	2.2171	2.1778	2.1852	2.1821	1.0992	1.0973	2.7804	3.5140
C3	2.5269	1.5084		1.3390	1.0918	2.7915	3.4790	2.7844	2.1383	2.1386	2.1193	2.1213
C4	3.5874	2.5235	1.3390		2.1004	3.5551	4.5019	4.0006	3.2191	2.6351	1.0884	1.0866
H5	2.8630	2.2171	1.0918	2.1004		3.2071	3.8679	2.6823	2.5627	3.0971	3.0798	2.4418
H6	1.0959	2.1778	2.7915	3.5551	3.2071		1.7773	1.7730	3.0769	2.5228	3.7628	4.3714
H7	1.0959	2.1852	3.4790	4.5019	3.8679	1.7773		1.7745	2.5004	2.5175	4.6422	5.4566
H8	1.0967	2.1821	2.7844	4.0006	2.6823	1.7730	1.7745		2.5226	3.0856	4.5413	4.7191
H9	2.1631	1.0992	2.1383	3.2191	2.5627	3.0769	2.5004	2.5226		1.7656	3.5238	4.1334
H10	2.1714	1.0973	2.1386	2.6351	3.0971	2.5228	2.5175	3.0856	1.7656		2.4348	3.7192
H11	3.8879	2.7804	2.1193	1.0884	3.0798	3.7628	4.6422	4.5413	3.5238	2.4348		1.8553
H12	4.4721	3.5140	2.1213	1.0866	2.4418	4.3714	5.4566	4.7191	4.1334	3.7192	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.149	C1	C2	H9	109.161
C1	C2	H10	109.919	C2	C1	H6	110.504
C2	C1	H7	111.089	C2	C1	H8	110.794
C2	C3	C4	124.702	C2	C3	H5	116.086
C3	C2	H9	109.170	C3	C2	H10	109.307
C3	C4	H11	121.291	C3	C4	H12	121.632
C4	C3	H5	119.205	H6	C1	H7	108.367
H6	C1	H8	107.921	H7	C1	H8	108.055
H9	C2	H10	106.997	H11	C4	H12	117.077

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)