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	hartrees
Energy at 0K	-157.132154
Energy at 298.15K	-157.140163
HF Energy	-157.132154
Nuclear repulsion energy	116.836946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3270	25.87
2	A	3184	3184	5.65
3	A	3166	3166	38.22
4	A	3152	3152	37.69
5	A	3146	3146	37.11
6	A	3104	3104	9.32
7	A	3061	3061	31.47
8	A	3051	3051	34.95
9	A	1758	1758	9.79
10	A	1555	1555	9.47
11	A	1550	1550	7.97
12	A	1537	1537	5.26
13	A	1504	1504	2.49
14	A	1467	1467	5.75
15	A	1391	1391	1.12
16	A	1364	1364	0.49
17	A	1326	1326	0.04
18	A	1240	1240	0.11
19	A	1135	1135	3.75
20	A	1063	1063	3.89
21	A	1055	1055	5.36
22	A	1029	1029	5.01
23	A	993	993	66.42
24	A	883	883	2.00
25	A	832	832	4.37
26	A	667	667	11.52
27	A	450	450	0.76
28	A	325	325	0.69
29	A	226	226	0.02
30	A	96	96	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	-0.248	-0.291
C2	0.539	0.527	0.303
C3	-0.719	-0.301	0.336
C4	-1.863	0.017	-0.274
H5	-0.653	-1.234	0.898
H6	1.526	-0.528	-1.330
H7	2.642	0.356	-0.269
H8	1.919	-1.167	0.274
H9	0.793	0.841	1.325
H10	0.364	1.443	-0.274
H11	-1.966	0.936	-0.846
H12	-2.738	-0.623	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5386	2.5273	3.6014	2.8385	1.0949	1.0948	1.0961	2.1613	2.1728	3.9191	4.4826
C2	1.5386		1.5064	2.5224	2.2079	2.1801	2.1856	2.1852	1.0994	1.0969	2.7861	3.5124
C3	2.5273	1.5064		1.3346	1.0910	2.8051	3.4774	2.7773	2.1379	2.1418	2.1168	2.1193
C4	3.6014	2.5224	1.3346		2.0977	3.5917	4.5173	4.0007	3.2082	2.6447	1.0873	1.0852
H5	2.8385	2.2079	1.0910	2.0977		3.1952	3.8399	2.6472	2.5653	3.0942	3.0775	2.4443
H6	1.0949	2.1801	2.8051	3.5917	3.1952		1.7748	1.7707	3.0757	2.5201	3.8177	4.4064
H7	1.0948	2.1856	3.4774	4.5173	3.8399	1.7748		1.7719	2.4885	2.5235	4.6796	5.4680
H8	1.0961	2.1852	2.7773	4.0007	2.6472	1.7707	1.7719		2.5307	3.0876	4.5575	4.7146
H9	2.1613	1.0994	2.1379	3.2082	2.5653	3.0757	2.4885	2.5307		1.7621	3.5124	4.1245
H10	2.1728	1.0969	2.1418	2.6447	3.0942	2.5201	2.5235	3.0876	1.7621		2.4524	3.7276
H11	3.9191	2.7861	2.1168	1.0873	3.0775	3.8177	4.6796	4.5575	3.5124	2.4524		1.8477
H12	4.4826	3.5124	2.1193	1.0852	2.4443	4.4064	5.4680	4.7146	4.1245	3.7276	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.187	C1	C2	H9	108.888
C1	C2	H10	109.927	C2	C1	H6	110.624
C2	C1	H7	111.065	C2	C1	H8	110.955
C2	C3	C4	125.100	C2	C3	H5	115.508
C3	C2	H9	109.266	C3	C2	H10	109.717
C3	C4	H11	121.522	C3	C4	H12	121.944
C4	C3	H5	119.385	H6	C1	H7	108.290
H6	C1	H8	107.839	H7	C1	H8	107.944
H9	C2	H10	106.697	H11	C4	H12	116.533

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.465
2	C	-0.348
3	C	-0.072
4	C	-0.356
5	H	0.148
6	H	0.163
7	H	0.157
8	H	0.154
9	H	0.164
10	H	0.157
11	H	0.147
12	H	0.151

	x	y	z	Total
	0.345	0.010	0.091	0.357
CHELPG
AIM
ESP

	x	y	z
x	8.058	-0.013	1.056
y	-0.013	5.472	-0.720
z	1.056	-0.720	4.966

<r²>	102.987
(<r²>)^1/2	10.148

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

using model chemistry: wB97X-D/6-31G

States and conformations

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