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	hartrees
Energy at 0K	-157.166687
Energy at 298.15K	-157.174538
HF Energy	-157.166687
Nuclear repulsion energy	116.173749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3114	25.92
2	A	3048	3036	8.41
3	A	3029	3018	42.96
4	A	3017	3006	39.32
5	A	3010	2998	38.84
6	A	2968	2957	11.35
7	A	2952	2941	35.38
8	A	2924	2913	30.84
9	A	1647	1640	10.93
10	A	1473	1467	5.08
11	A	1464	1458	6.35
12	A	1448	1442	3.43
13	A	1418	1412	1.52
14	A	1372	1367	1.31
15	A	1306	1301	2.38
16	A	1287	1282	1.60
17	A	1257	1252	0.06
18	A	1164	1159	0.22
19	A	1060	1056	3.21
20	A	1000	996	12.84
21	A	982	978	2.62
22	A	964	960	1.98
23	A	902	898	39.16
24	A	829	826	2.20
25	A	779	776	3.00
26	A	634	632	9.90
27	A	422	421	0.75
28	A	309	308	0.54
29	A	224	224	0.02
30	A	106	106	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.741	-0.250	-0.297
C2	0.542	0.524	0.309
C3	-0.730	-0.292	0.346
C4	-1.871	0.015	-0.285
H5	-0.684	-1.215	0.938
H6	1.539	-0.531	-1.341
H7	2.655	0.361	-0.276
H8	1.943	-1.175	0.265
H9	0.805	0.830	1.338
H10	0.370	1.451	-0.260
H11	-1.966	0.921	-0.888
H12	-2.753	-0.623	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5501	2.5535	3.6214	2.8865	1.0995	1.0999	1.1006	2.1712	2.1852	3.9317	4.5098
C2	1.5501		1.5123	2.5371	2.2184	2.1974	2.1983	2.2021	1.1046	1.1015	2.8073	3.5296
C3	2.5535	1.5123		1.3395	1.0966	2.8377	3.5033	2.8162	2.1446	2.1485	2.1265	2.1269
C4	3.6214	2.5371	1.3395		2.1013	3.6113	4.5391	4.0328	3.2340	2.6615	1.0927	1.0908
H5	2.8865	2.2184	1.0966	2.1013		3.2557	3.8863	2.7117	2.5608	3.1063	3.0882	2.4441
H6	1.0995	2.1974	2.8377	3.6113	3.2557		1.7811	1.7767	3.0926	2.5421	3.8205	4.4368
H7	1.0999	2.1983	3.5033	4.5391	3.8863	1.7811		1.7772	2.4994	2.5319	4.6943	5.4971
H8	1.1006	2.2021	2.8162	4.0328	2.7117	1.7767	1.7772		2.5423	3.1056	4.5825	4.7531
H9	2.1712	1.1046	2.1446	3.2340	2.5608	3.0926	2.4994	2.5423		1.7687	3.5551	4.1477
H10	2.1852	1.1015	2.1485	2.6615	3.1063	2.5421	2.5319	3.1056	1.7687		2.4755	3.7492
H11	3.9317	2.8073	2.1265	1.0927	3.0882	3.8205	4.6943	4.5825	3.5551	2.4755		1.8578
H12	4.5098	3.5296	2.1269	1.0908	2.4441	4.4368	5.4971	4.7531	4.1477	3.7492	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.981	C1	C2	H9	108.573
C1	C2	H10	109.841	C2	C1	H6	110.915
C2	C1	H7	110.959	C2	C1	H8	111.218
C2	C3	C4	125.550	C2	C3	H5	115.571
C3	C2	H9	109.080	C3	C2	H10	109.566
C3	C4	H11	121.595	C3	C4	H12	121.800
C4	C3	H5	118.875	H6	C1	H7	108.157
H6	C1	H8	107.716	H7	C1	H8	107.731
H9	C2	H10	106.592	H11	C4	H12	116.604

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.289
2	C	-0.201
3	C	-0.109
4	C	-0.193
5	H	0.085
6	H	0.107
7	H	0.102
8	H	0.100
9	H	0.112
10	H	0.102
11	H	0.089
12	H	0.096

	x	y	z	Total
	0.338	0.041	0.110	0.358
CHELPG
AIM
ESP

	x	y	z
x	9.312	-0.033	0.881
y	-0.033	6.281	-0.564
z	0.881	-0.564	5.929

<r²>	104.681
(<r²>)^1/2	10.231

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

using model chemistry: BLYP/6-311G**

States and conformations

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