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	hartrees
Energy at 0K	-157.241439
Energy at 298.15K	-157.249357
HF Energy	-157.241439
Nuclear repulsion energy	116.822442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3101	25.67
2	A	3151	3021	6.56
3	A	3134	3004	43.44
4	A	3125	2996	39.37
5	A	3115	2987	38.69
6	A	3072	2945	12.21
7	A	3043	2918	35.54
8	A	3021	2896	34.26
9	A	1724	1653	8.27
10	A	1534	1471	3.04
11	A	1525	1462	4.30
12	A	1505	1443	2.68
13	A	1473	1412	0.80
14	A	1427	1368	0.50
15	A	1352	1296	3.43
16	A	1325	1271	2.94
17	A	1298	1244	0.09
18	A	1206	1156	0.27
19	A	1096	1051	3.47
20	A	1041	998	10.51
21	A	1025	983	2.67
22	A	986	945	2.51
23	A	937	898	37.90
24	A	861	825	1.89
25	A	791	758	2.84
26	A	650	623	8.29
27	A	424	406	0.81
28	A	307	295	0.39
29	A	232	223	0.03
30	A	108	103	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.727	-0.248	-0.296
C2	0.540	0.523	0.308
C3	-0.722	-0.296	0.343
C4	-1.860	0.017	-0.281
H5	-0.672	-1.220	0.921
H6	1.521	-0.528	-1.334
H7	2.638	0.358	-0.278
H8	1.925	-1.168	0.265
H9	0.802	0.828	1.332
H10	0.365	1.444	-0.261
H11	-1.955	0.927	-0.870
H12	-2.738	-0.619	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5387	2.5312	3.5972	2.8598	1.0944	1.0948	1.0956	2.1589	2.1725	3.9070	4.4815
C2	1.5387		1.5048	2.5231	2.2098	2.1821	2.1846	2.1862	1.0994	1.0963	2.7887	3.5128
C3	2.5312	1.5048		1.3354	1.0913	2.8098	3.4791	2.7883	2.1359	2.1377	2.1179	2.1198
C4	3.5972	2.5231	1.3354		2.0946	3.5831	4.5116	4.0043	3.2166	2.6431	1.0877	1.0860
H5	2.8598	2.2098	1.0913	2.0946		3.2201	3.8582	2.6790	2.5565	3.0928	3.0759	2.4380
H6	1.0944	2.1821	2.8098	3.5831	3.2201		1.7741	1.7692	3.0753	2.5250	3.7961	4.4024
H7	1.0948	2.1846	3.4791	4.5116	3.8582	1.7741		1.7702	2.4866	2.5195	4.6657	5.4652
H8	1.0956	2.1862	2.7883	4.0043	2.6790	1.7692	1.7702		2.5260	3.0876	4.5531	4.7215
H9	2.1589	1.0994	2.1359	3.2166	2.5565	3.0753	2.4866	2.5260		1.7622	3.5297	4.1295
H10	2.1725	1.0963	2.1377	2.6431	3.0928	2.5250	2.5195	3.0876	1.7622		2.4533	3.7265
H11	3.9070	2.7887	2.1179	1.0877	3.0759	3.7961	4.6657	4.5531	3.5297	2.4533		1.8495
H12	4.4815	3.5128	2.1198	1.0860	2.4380	4.4024	5.4652	4.7215	4.1295	3.7265	1.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.535	C1	C2	H9	108.694
C1	C2	H10	109.929	C2	C1	H6	110.802
C2	C1	H7	110.981	C2	C1	H8	111.056
C2	C3	C4	125.231	C2	C3	H5	115.764
C3	C2	H9	109.217	C3	C2	H10	109.539
C3	C4	H11	121.528	C3	C4	H12	121.863
C4	C3	H5	119.000	H6	C1	H7	108.265
H6	C1	H8	107.774	H7	C1	H8	107.830
H9	C2	H10	106.755	H11	C4	H12	116.610

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

using model chemistry: TPSSh/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	-0.364
2	C	-0.257
3	C	-0.045
4	C	-0.288
5	H	0.108
6	H	0.129
7	H	0.120
8	H	0.121
9	H	0.127
10	H	0.120
11	H	0.112
12	H	0.117

	x	y	z	Total
	0.332	0.022	0.086	0.343
CHELPG
AIM
ESP

	x	y	z
x	8.443	0.033	0.971
y	0.033	5.660	-0.675
z	0.971	-0.675	5.202

<r²>	102.969
(<r²>)^1/2	10.147

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

using model chemistry: TPSSh/6-31G**

States and conformations

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