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	hartrees
Energy at 0K	-157.138702
Energy at 298.15K	-157.146689
HF Energy	-156.892260
Nuclear repulsion energy	117.457897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3240	14.42
2	A	3154	3154	3.61
3	A	3140	3140	27.21
4	A	3125	3125	30.04
5	A	3118	3118	31.10
6	A	3077	3077	7.70
7	A	3048	3048	28.96
8	A	3033	3033	23.02
9	A	1702	1702	13.21
10	A	1522	1522	5.86
11	A	1514	1514	6.60
12	A	1498	1498	3.96
13	A	1466	1466	1.98
14	A	1420	1420	2.02
15	A	1354	1354	2.30
16	A	1326	1326	0.80
17	A	1300	1300	0.17
18	A	1210	1210	0.32
19	A	1102	1102	4.21
20	A	1043	1043	8.30
21	A	1031	1031	6.00
22	A	994	994	1.93
23	A	952	952	44.09
24	A	867	867	2.04
25	A	801	801	2.79
26	A	660	660	10.77
27	A	435	435	0.72
28	A	320	320	0.59
29	A	234	234	0.04
30	A	109	109	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.252	-0.294
C2	0.539	0.525	0.304
C3	-0.717	-0.288	0.349
C4	-1.847	0.013	-0.283
H5	-0.673	-1.199	0.938
H6	1.505	-0.537	-1.324
H7	2.624	0.346	-0.285
H8	1.908	-1.164	0.270
H9	0.801	0.837	1.319
H10	0.362	1.436	-0.269
H11	-1.935	0.909	-0.884
H12	-2.719	-0.621	-0.219

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5307	2.5151	3.5713	2.8481	1.0889	1.0890	1.0898	2.1495	2.1627	3.8745	4.4491
C2	1.5307		1.4967	2.5099	2.2004	2.1712	2.1745	2.1745	1.0931	1.0908	2.7710	3.4930
C3	2.5151	1.4967		1.3295	1.0859	2.7931	3.4595	2.7686	2.1234	2.1258	2.1062	2.1076
C4	3.5713	2.5099	1.3295		2.0835	3.5536	4.4839	3.9743	3.2023	2.6279	1.0821	1.0801
H5	2.8481	2.2004	1.0859	2.0835		3.2092	3.8407	2.6659	2.5416	3.0777	3.0590	2.4211
H6	1.0889	2.1712	2.7931	3.5536	3.2092		1.7641	1.7598	3.0608	2.5126	3.7581	4.3673
H7	1.0890	2.1745	3.4595	4.4839	3.8407	1.7641		1.7605	2.4773	2.5112	4.6330	5.4305
H8	1.0898	2.1745	2.7686	3.9743	2.6659	1.7598	1.7605		2.5153	3.0725	4.5166	4.6846
H9	2.1495	1.0931	2.1234	3.2023	2.5416	3.0608	2.4773	2.5153		1.7530	3.5128	4.1085
H10	2.1627	1.0908	2.1258	2.6279	3.0777	2.5126	2.5112	3.0725	1.7530		2.4356	3.7052
H11	3.8745	2.7710	2.1062	1.0821	3.0590	3.7581	4.6330	4.5166	3.5128	2.4356		1.8434
H12	4.4491	3.4930	2.1076	1.0801	2.4211	4.3673	5.4305	4.6846	4.1085	3.7052	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.352	C1	C2	H9	108.870
C1	C2	H10	110.043	C2	C1	H6	110.828
C2	C1	H7	111.089	C2	C1	H8	111.036
C2	C3	C4	125.166	C2	C3	H5	115.951
C3	C2	H9	109.154	C3	C2	H10	109.485
C3	C4	H11	121.362	C3	C4	H12	121.665
C4	C3	H5	118.876	H6	C1	H7	108.193
H6	C1	H8	107.750	H7	C1	H8	107.807
H9	C2	H10	106.775	H11	C4	H12	116.973

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

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