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	hartrees
Energy at 0K	-157.208584
Energy at 298.15K	-157.216528
HF Energy	-157.208584
Nuclear repulsion energy	117.298040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3095	18.81
2	A	3151	3014	4.23
3	A	3137	3000	38.06
4	A	3126	2990	35.69
5	A	3120	2985	34.75
6	A	3086	2952	6.72
7	A	3045	2912	29.46
8	A	3041	2909	31.93
9	A	1740	1664	11.83
10	A	1508	1442	8.02
11	A	1503	1438	6.82
12	A	1487	1422	4.73
13	A	1456	1392	3.04
14	A	1418	1357	3.67
15	A	1354	1295	1.05
16	A	1325	1268	0.90
17	A	1297	1241	0.04
18	A	1205	1152	0.35
19	A	1103	1055	4.12
20	A	1045	999	3.59
21	A	1032	987	8.39
22	A	994	951	3.35
23	A	948	907	50.62
24	A	868	830	2.30
25	A	804	769	3.44
26	A	656	627	11.19
27	A	440	421	0.75
28	A	315	301	0.67
29	A	227	217	0.03
30	A	93	89	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-0.249	-0.293
C2	0.539	0.525	0.305
C3	-0.719	-0.293	0.342
C4	-1.850	0.016	-0.279
H5	-0.666	-1.216	0.919
H6	1.508	-0.535	-1.327
H7	2.629	0.354	-0.284
H8	1.916	-1.164	0.273
H9	0.794	0.831	1.327
H10	0.363	1.441	-0.266
H11	-1.945	0.924	-0.869
H12	-2.725	-0.623	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5320	2.5187	3.5780	2.8434	1.0929	1.0929	1.0940	2.1551	2.1664	3.8894	4.4591
C2	1.5320		1.5011	2.5119	2.2042	2.1740	2.1778	2.1790	1.0963	1.0944	2.7770	3.4998
C3	2.5187	1.5011		1.3269	1.0899	2.7932	3.4668	2.7758	2.1270	2.1329	2.1098	2.1093
C4	3.5780	2.5119	1.3269		2.0873	3.5606	4.4919	3.9849	3.1993	2.6326	1.0869	1.0848
H5	2.8434	2.2042	1.0899	2.0873		3.1987	3.8426	2.6613	2.5473	3.0862	3.0683	2.4274
H6	1.0929	2.1740	2.7932	3.5606	3.1987		1.7711	1.7671	3.0688	2.5180	3.7766	4.3756
H7	1.0929	2.1778	3.4668	4.4919	3.8426	1.7711		1.7676	2.4872	2.5129	4.6467	5.4426
H8	1.0940	2.1790	2.7758	3.9849	2.6613	1.7671	1.7676		2.5196	3.0804	4.5357	4.6981
H9	2.1551	1.0963	2.1270	3.1993	2.5473	3.0688	2.4872	2.5196		1.7596	3.5122	4.1103
H10	2.1664	1.0944	2.1329	2.6326	3.0862	2.5180	2.5129	3.0804	1.7596		2.4414	3.7148
H11	3.8894	2.7770	2.1098	1.0869	3.0683	3.7766	4.6467	4.5357	3.5122	2.4414		1.8494
H12	4.4591	3.4998	2.1093	1.0848	2.4274	4.3756	5.4426	4.6981	4.1103	3.7148	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.274	C1	C2	H9	109.039
C1	C2	H10	110.033	C2	C1	H6	110.722
C2	C1	H7	111.027	C2	C1	H8	111.058
C2	C3	C4	125.188	C2	C3	H5	115.667
C3	C2	H9	108.950	C3	C2	H10	109.521
C3	C4	H11	121.555	C3	C4	H12	121.676
C4	C3	H5	119.138	H6	C1	H7	108.243
H6	C1	H8	107.809	H7	C1	H8	107.852
H9	C2	H10	106.870	H11	C4	H12	116.769

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

using model chemistry: wB97X-D/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	-0.326
2	C	-0.242
3	C	-0.147
4	C	-0.228
5	H	0.111
6	H	0.122
7	H	0.119
8	H	0.114
9	H	0.129
10	H	0.119
11	H	0.111
12	H	0.118

	x	y	z	Total
	0.347	0.036	0.094	0.361
CHELPG
AIM
ESP

	x	y	z
x	8.784	-0.082	0.914
y	-0.082	6.026	-0.544
z	0.914	-0.544	5.754

<r²>	102.319
(<r²>)^1/2	10.115

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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