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	hartrees
Energy at 0K	-155.269909
Energy at 298.15K	-155.277527
HF Energy	-155.269909
Nuclear repulsion energy	115.340129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3471	3471	1.27
2	A	3413	3413	4.63
3	A	3409	3409	4.26
4	A	3369	3369	3.25
5	A	3356	3356	2.30
6	A	3317	3317	10.02
7	A	3250	3250	5.21
8	A	3236	3236	3.67
9	A	1813	1813	2.07
10	A	1661	1661	2.09
11	A	1652	1652	2.84
12	A	1624	1624	1.43
13	A	1550	1550	0.54
14	A	1535	1535	0.61
15	A	1437	1437	6.33
16	A	1379	1379	3.56
17	A	1367	1367	0.19
18	A	1259	1259	0.04
19	A	1156	1156	2.39
20	A	1090	1090	2.18
21	A	1073	1073	3.83
22	A	1040	1040	3.24
23	A	945	945	18.13
24	A	902	902	1.07
25	A	840	840	4.48
26	A	659	659	4.36
27	A	433	433	0.58
28	A	320	320	0.54
29	A	215	215	0.02
30	A	86	86	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.742	-0.264	-0.304
C2	0.551	0.541	0.314
C3	-0.739	-0.294	0.363
C4	-1.871	0.014	-0.293
H5	-0.687	-1.212	0.978
H6	1.511	-0.560	-1.345
H7	2.661	0.352	-0.309
H8	1.937	-1.180	0.284
H9	0.828	0.853	1.345
H10	0.375	1.462	-0.280
H11	-1.952	0.919	-0.917
H12	-2.770	-0.621	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5645	2.5686	3.6234	2.9053	1.1062	1.1067	1.1065	2.1910	2.2010	3.9266	4.5265
C2	1.5645		1.5367	2.5516	2.2465	2.2100	2.2084	2.2105	1.1126	1.1091	2.8145	3.5605
C3	2.5686	1.5367		1.3442	1.1066	2.8368	3.5251	2.8197	2.1756	2.1758	2.1403	2.1425
C4	3.6234	2.5516	1.3442		2.1260	3.5880	4.5448	4.0322	3.2668	2.6724	1.1024	1.1020
H5	2.9053	2.2465	1.1066	2.1260		3.2634	3.9130	2.7140	2.5874	3.1398	3.1198	2.4816
H6	1.1062	2.2100	2.8368	3.5880	3.2634		1.7966	1.7942	3.1138	2.5514	3.7898	4.4232
H7	1.1067	2.2084	3.5251	4.5448	3.9130	1.7966		1.7958	2.5189	2.5411	4.6876	5.5182
H8	1.1065	2.2105	2.8197	4.0322	2.7140	1.7942	1.7958		2.5473	3.1204	4.5797	4.7683
H9	2.1910	1.1126	2.1756	3.2668	2.5874	3.1138	2.5189	2.5473		1.7932	3.5849	4.1967
H10	2.2010	1.1091	2.1758	2.6724	3.1398	2.5514	2.5411	3.1204	1.7932		2.4733	3.7724
H11	3.9266	2.8145	2.1403	1.1024	3.1198	3.7898	4.6876	4.5797	3.5849	2.4733		1.8724
H12	4.5265	3.5605	2.1425	1.1020	2.4816	4.4232	5.5182	4.7683	4.1967	3.7724	1.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.835	C1	C2	H9	108.675
C1	C2	H10	109.641	C2	C1	H6	110.505
C2	C1	H7	110.355	C2	C1	H8	110.525
C2	C3	C4	124.537	C2	C3	H5	115.437
C3	C2	H9	109.370	C3	C2	H10	109.584
C3	C4	H11	121.732	C3	C4	H12	121.980
C4	C3	H5	120.018	H6	C1	H7	108.558
H6	C1	H8	108.356	H7	C1	H8	108.474
H9	C2	H10	107.638	H11	C4	H12	116.288

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

using model chemistry: B97D3/STO-3G

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	-0.209
2	C	-0.130
3	C	-0.071
4	C	-0.162
5	H	0.068
6	H	0.073
7	H	0.072
8	H	0.071
9	H	0.074
10	H	0.073
11	H	0.069
12	H	0.071

	x	y	z	Total
	0.304	0.027	0.051	0.310
CHELPG
AIM
ESP

	x	y	z
x	4.741	0.058	0.752
y	0.058	2.883	-0.522
z	0.752	-0.522	2.663

<r²>	103.871
(<r²>)^1/2	10.192

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

using model chemistry: B97D3/STO-3G

States and conformations

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