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	hartrees
Energy at 0K	-157.097000
Energy at 298.15K
HF Energy	-156.879600
Nuclear repulsion energy	117.125456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3242	19.49
2	A	3155	3155	4.07
3	A	3142	3142	34.69
4	A	3129	3129	35.98
5	A	3123	3123	35.56
6	A	3083	3083	8.98
7	A	3051	3051	31.06
8	A	3038	3038	28.78
9	A	1707	1707	9.06
10	A	1522	1522	5.59
11	A	1514	1514	6.79
12	A	1498	1498	3.64
13	A	1464	1464	2.26
14	A	1423	1423	2.38
15	A	1357	1357	2.13
16	A	1325	1325	1.08
17	A	1302	1302	0.09
18	A	1209	1209	0.26
19	A	1104	1104	3.78
20	A	1042	1042	4.76
21	A	1030	1030	11.43
22	A	994	994	2.40
23	A	935	935	41.81
24	A	868	868	1.71
25	A	803	803	2.74
26	A	656	656	10.36
27	A	435	435	0.68
28	A	319	319	0.56
29	A	235	235	0.03
30	A	109	109	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.249	-0.296
C2	0.540	0.522	0.309
C3	-0.720	-0.294	0.346
C4	-1.853	0.017	-0.283
H5	-0.674	-1.214	0.927
H6	1.507	-0.533	-1.329
H7	2.630	0.356	-0.289
H8	1.921	-1.163	0.267
H9	0.801	0.828	1.329
H10	0.362	1.440	-0.260
H11	-1.940	0.923	-0.874
H12	-2.728	-0.619	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5345	2.5237	3.5833	2.8569	1.0921	1.0923	1.0931	2.1557	2.1673	3.8862	4.4644
C2	1.5345		1.5015	2.5164	2.2069	2.1754	2.1804	2.1797	1.0963	1.0939	2.7765	3.5026
C3	2.5237	1.5015		1.3330	1.0888	2.7966	3.4708	2.7814	2.1297	2.1315	2.1115	2.1134
C4	3.5833	2.5164	1.3330		2.0901	3.5618	4.4958	3.9927	3.2090	2.6328	1.0851	1.0832
H5	2.8569	2.2069	1.0888	2.0901		3.2107	3.8550	2.6784	2.5504	3.0860	3.0677	2.4293
H6	1.0921	2.1754	2.7966	3.5618	3.2107		1.7701	1.7657	3.0686	2.5192	3.7691	4.3771
H7	1.0923	2.1804	3.4708	4.4958	3.8550	1.7701		1.7665	2.4876	2.5137	4.6417	5.4464
H8	1.0931	2.1797	2.7814	3.9927	2.6784	1.7657	1.7665		2.5192	3.0797	4.5346	4.7071
H9	2.1557	1.0963	2.1297	3.2090	2.5504	3.0686	2.4876	2.5192		1.7583	3.5176	4.1185
H10	2.1673	1.0939	2.1315	2.6328	3.0860	2.5192	2.5137	3.0797	1.7583		2.4379	3.7132
H11	3.8862	2.7765	2.1115	1.0851	3.0677	3.7691	4.6417	4.5346	3.5176	2.4379		1.8489
H12	4.4644	3.5026	2.1134	1.0832	2.4293	4.3771	5.4464	4.7071	4.1185	3.7132	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.449	C1	C2	H9	108.912
C1	C2	H10	109.957	C2	C1	H6	110.706
C2	C1	H7	111.088	C2	C1	H8	110.992
C2	C3	C4	125.076	C2	C3	H5	115.945
C3	C2	H9	109.141	C3	C2	H10	109.418
C3	C4	H11	121.323	C3	C4	H12	121.665
C4	C3	H5	118.973	H6	C1	H7	108.252
H6	C1	H8	107.804	H7	C1	H8	107.869
H9	C2	H10	106.799	H11	C4	H12	117.012

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311G**

States and conformations

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