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	hartrees
Energy at 0K	-156.910974
Energy at 298.15K	-156.919003
HF Energy	-156.164115
Nuclear repulsion energy	118.026190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3112	11.58
2	A	3202	3040	2.54
3	A	3183	3022	19.80
4	A	3170	3010	24.12
5	A	3164	3004	23.85
6	A	3121	2963	7.02
7	A	3091	2935	25.91
8	A	3083	2927	18.83
9	A	1715	1628	7.84
10	A	1533	1455	5.47
11	A	1526	1449	6.57
12	A	1505	1429	4.10
13	A	1474	1399	2.31
14	A	1419	1347	2.78
15	A	1357	1289	1.03
16	A	1328	1261	0.81
17	A	1308	1242	0.19
18	A	1215	1154	0.31
19	A	1111	1055	3.71
20	A	1061	1008	2.44
21	A	1044	991	14.46
22	A	996	946	2.19
23	A	960	912	38.36
24	A	882	837	2.04
25	A	804	764	2.70
26	A	670	636	9.94
27	A	438	415	0.62
28	A	321	305	0.54
29	A	246	234	0.04
30	A	106	101	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.695	-0.260	-0.296
C2	0.539	0.532	0.300
C3	-0.710	-0.277	0.365
C4	-1.832	0.008	-0.289
H5	-0.674	-1.167	0.976
H6	1.462	-0.565	-1.311
H7	2.606	0.328	-0.315
H8	1.886	-1.157	0.286
H9	0.812	0.858	1.302
H10	0.357	1.427	-0.288
H11	-1.902	0.886	-0.910
H12	-2.700	-0.623	-0.217

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5224	2.4934	3.5368	2.8377	1.0853	1.0853	1.0862	2.1407	2.1535	3.8243	4.4108
C2	1.5224		1.4890	2.4984	2.1943	2.1567	2.1662	2.1604	1.0888	1.0871	2.7472	3.4778
C3	2.4934	1.4890		1.3297	1.0804	2.7584	3.4384	2.7420	2.1173	2.1141	2.0976	2.1027
C4	3.5368	2.4984	1.3297		2.0789	3.4966	4.4498	3.9386	3.2007	2.6088	1.0780	1.0762
H5	2.8377	2.1943	1.0804	2.0789		3.1873	3.8295	2.6518	2.5331	3.0650	3.0466	2.4134
H6	1.0853	2.1567	2.7584	3.4966	3.1873		1.7609	1.7550	3.0459	2.4978	3.6855	4.3046
H7	1.0853	2.1662	3.4384	4.4498	3.8295	1.7609		1.7569	2.4724	2.5036	4.5811	5.3923
H8	1.0862	2.1604	2.7420	3.9386	2.6518	1.7550	1.7569		2.4995	3.0576	4.4669	4.6448
H9	2.1407	1.0888	2.1173	3.2007	2.5331	3.0459	2.4724	2.4995		1.7497	3.5015	4.1036
H10	2.1535	1.0871	2.1141	2.6088	3.0650	2.4978	2.5036	3.0576	1.7497		2.4044	3.6822
H11	3.8243	2.7472	2.0976	1.0780	3.0466	3.6855	4.5811	4.4669	3.5015	2.4044		1.8433
H12	4.4108	3.4778	2.1027	1.0762	2.4134	4.3046	5.3923	4.6448	4.1036	3.6822	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.783	C1	C2	H9	109.004
C1	C2	H10	110.115	C2	C1	H6	110.475
C2	C1	H7	111.240	C2	C1	H8	110.723
C2	C3	C4	124.744	C2	C3	H5	116.398
C3	C2	H9	109.461	C3	C2	H10	109.310
C3	C4	H11	120.840	C3	C4	H12	121.495
C4	C3	H5	118.845	H6	C1	H7	108.433
H6	C1	H8	107.843	H7	C1	H8	108.013
H9	C2	H10	107.048	H11	C4	H12	117.665

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

using model chemistry: MP2=FULL/cc-pVTZ

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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