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	hartrees
Energy at 0K	-157.041035
Energy at 298.15K
HF Energy	-156.848659
Nuclear repulsion energy	117.136840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3279	19.50
2	A	3191	3191	4.32
3	A	3175	3175	34.53
4	A	3167	3167	32.66
5	A	3159	3159	30.92
6	A	3114	3114	11.35
7	A	3082	3082	28.90
8	A	3064	3064	29.08
9	A	1735	1735	6.53
10	A	1546	1546	3.55
11	A	1537	1537	4.67
12	A	1520	1520	2.62
13	A	1485	1485	1.16
14	A	1445	1445	0.83
15	A	1373	1373	3.76
16	A	1338	1338	1.76
17	A	1315	1315	0.06
18	A	1221	1221	0.25
19	A	1114	1114	3.16
20	A	1052	1052	5.24
21	A	1040	1040	7.25
22	A	1003	1003	2.28
23	A	941	941	35.31
24	A	876	876	1.55
25	A	807	807	2.58
26	A	659	659	7.59
27	A	436	436	0.73
28	A	320	320	0.39
29	A	240	240	0.03
30	A	109	109	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.247	-0.296
C2	0.540	0.521	0.309
C3	-0.719	-0.297	0.343
C4	-1.855	0.019	-0.281
H5	-0.671	-1.220	0.917
H6	1.511	-0.529	-1.329
H7	2.630	0.358	-0.285
H8	1.922	-1.162	0.265
H9	0.801	0.827	1.328
H10	0.362	1.439	-0.258
H11	-1.945	0.927	-0.866
H12	-2.731	-0.616	-0.227

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5332	2.5230	3.5862	2.8531	1.0912	1.0914	1.0922	2.1537	2.1654	3.8917	4.4676
C2	1.5332		1.5014	2.5172	2.2060	2.1744	2.1790	2.1783	1.0958	1.0935	2.7788	3.5037
C3	2.5230	1.5014		1.3341	1.0881	2.7970	3.4696	2.7803	2.1314	2.1314	2.1127	2.1151
C4	3.5862	2.5172	1.3341		2.0908	3.5678	4.4979	3.9949	3.2089	2.6334	1.0843	1.0825
H5	2.8531	2.2060	1.0881	2.0908		3.2067	3.8510	2.6743	2.5544	3.0851	3.0680	2.4323
H6	1.0912	2.1744	2.7970	3.5678	3.2067		1.7682	1.7634	3.0666	2.5177	3.7790	4.3834
H7	1.0914	2.1790	3.4696	4.4979	3.8510	1.7682		1.7645	2.4841	2.5124	4.6470	5.4485
H8	1.0922	2.1783	2.7803	3.9949	2.6743	1.7634	1.7645		2.5190	3.0776	4.5387	4.7103
H9	2.1537	1.0958	2.1314	3.2089	2.5544	3.0666	2.4841	2.5190		1.7559	3.5165	4.1197
H10	2.1654	1.0935	2.1314	2.6334	3.0851	2.5177	2.5124	3.0776	1.7559		2.4406	3.7134
H11	3.8917	2.7788	2.1127	1.0843	3.0680	3.7790	4.6470	4.5387	3.5165	2.4406		1.8454
H12	4.4676	3.5037	2.1151	1.0825	2.4323	4.3834	5.4485	4.7103	4.1197	3.7134	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.481	C1	C2	H9	108.874
C1	C2	H10	109.930	C2	C1	H6	110.773
C2	C1	H7	111.132	C2	C1	H8	111.025
C2	C3	C4	125.077	C2	C3	H5	115.914
C3	C2	H9	109.297	C3	C2	H10	109.439
C3	C4	H11	121.414	C3	C4	H12	121.798
C4	C3	H5	119.003	H6	C1	H7	108.218
H6	C1	H8	107.737	H7	C1	H8	107.818
H9	C2	H10	106.646	H11	C4	H12	116.788

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G**

States and conformations

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