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	hartrees
Energy at 0K	-157.068155
Energy at 298.15K	-157.076113
HF Energy	-157.068155
Nuclear repulsion energy	117.547004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3230	13.85
2	A	3145	3145	2.88
3	A	3131	3131	29.80
4	A	3122	3122	26.66
5	A	3116	3116	25.98
6	A	3074	3074	6.59
7	A	3042	3042	28.21
8	A	3027	3027	20.94
9	A	1723	1723	15.73
10	A	1500	1500	7.11
11	A	1490	1490	7.59
12	A	1475	1475	5.05
13	A	1449	1449	2.50
14	A	1401	1401	3.01
15	A	1340	1340	1.25
16	A	1314	1314	0.87
17	A	1286	1286	0.14
18	A	1200	1200	0.46
19	A	1094	1094	4.27
20	A	1047	1047	4.44
21	A	1032	1032	8.69
22	A	983	983	2.73
23	A	952	952	47.93
24	A	868	868	2.59
25	A	792	792	3.48
26	A	659	659	11.24
27	A	432	432	0.81
28	A	314	314	0.57
29	A	231	231	0.03
30	A	108	108	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.245	-0.293
C2	0.537	0.519	0.307
C3	-0.715	-0.295	0.337
C4	-1.847	0.018	-0.277
H5	-0.664	-1.223	0.905
H6	1.512	-0.519	-1.330
H7	2.625	0.356	-0.272
H8	1.910	-1.165	0.261
H9	0.792	0.818	1.329
H10	0.359	1.440	-0.256
H11	-1.943	0.930	-0.857
H12	-2.721	-0.621	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5261	2.5102	3.5712	2.8368	1.0916	1.0917	1.0926	2.1476	2.1622	3.8823	4.4513
C2	1.5261		1.4933	2.5049	2.1982	2.1697	2.1732	2.1736	1.0962	1.0935	2.7697	3.4913
C3	2.5102	1.4933		1.3256	1.0892	2.7912	3.4572	2.7666	2.1207	2.1247	2.1061	2.1076
C4	3.5712	2.5049	1.3256		2.0831	3.5615	4.4852	3.9760	3.1921	2.6248	1.0854	1.0835
H5	2.8368	2.1982	1.0892	2.0831		3.1980	3.8336	2.6536	2.5429	3.0794	3.0626	2.4222
H6	1.0916	2.1697	2.7912	3.5615	3.1980		1.7679	1.7633	3.0628	2.5143	3.7764	4.3765
H7	1.0917	2.1732	3.4572	4.4852	3.8336	1.7679		1.7641	2.4771	2.5117	4.6408	5.4346
H8	1.0926	2.1736	2.7666	3.9760	2.6536	1.7633	1.7641		2.5150	3.0756	4.5263	4.6877
H9	2.1476	1.0962	2.1207	3.1921	2.5429	3.0628	2.4771	2.5150		1.7566	3.5037	4.1016
H10	2.1622	1.0935	2.1247	2.6248	3.0794	2.5143	2.5117	3.0756	1.7566		2.4331	3.7056
H11	3.8823	2.7697	2.1061	1.0854	3.0626	3.7764	4.6408	4.5263	3.5037	2.4331		1.8477
H12	4.4513	3.4913	2.1076	1.0835	2.4222	4.3765	5.4346	4.6877	4.1016	3.7056	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.472	C1	C2	H9	108.867
C1	C2	H10	110.161	C2	C1	H6	110.875
C2	C1	H7	111.147	C2	C1	H8	111.124
C2	C3	C4	125.289	C2	C3	H5	115.800
C3	C2	H9	108.999	C3	C2	H10	109.475
C3	C4	H11	121.426	C3	C4	H12	121.737
C4	C3	H5	118.905	H6	C1	H7	108.143
H6	C1	H8	107.666	H7	C1	H8	107.737
H9	C2	H10	106.691	H11	C4	H12	116.837

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.481
2	C	-0.154
3	C	0.201
4	C	-0.496
5	H	0.094
6	H	0.134
7	H	0.117
8	H	0.134
9	H	0.125
10	H	0.097
11	H	0.107
12	H	0.122

	x	y	z	Total
	0.416	0.066	0.101	0.433
CHELPG
AIM
ESP

	x	y	z
x	9.690	-0.175	0.616
y	-0.175	6.842	-0.204
z	0.616	-0.204	6.727

<r²>	102.184
(<r²>)^1/2	10.109

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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