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	hartrees
Energy at 0K	-155.605360
Energy at 298.15K	-155.613387
HF Energy	-155.241416
Nuclear repulsion energy	116.393783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3097	18.79
2	A	3174	3019	4.25
3	A	3166	3012	39.00
4	A	3161	3007	22.69
5	A	3156	3002	15.90
6	A	3117	2966	6.99
7	A	3084	2934	20.93
8	A	3076	2926	19.05
9	A	1692	1610	3.58
10	A	1605	1527	4.09
11	A	1602	1524	6.03
12	A	1579	1503	3.74
13	A	1534	1460	1.10
14	A	1488	1416	2.59
15	A	1402	1333	1.21
16	A	1380	1312	0.51
17	A	1355	1289	0.02
18	A	1245	1184	0.06
19	A	1143	1088	4.22
20	A	1057	1006	9.57
21	A	1049	998	11.06
22	A	1005	956	1.39
23	A	960	914	43.44
24	A	861	819	1.09
25	A	827	787	3.75
26	A	666	634	10.68
27	A	444	422	0.56
28	A	332	316	0.73
29	A	242	230	0.02
30	A	100	95	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-0.296	-0.288
C2	0.550	0.569	0.273
C3	-0.727	-0.245	0.402
C4	-1.848	-0.019	-0.301
H5	-0.686	-1.078	1.103
H6	1.452	-0.673	-1.282
H7	2.635	0.293	-0.366
H8	1.904	-1.153	0.368
H9	0.836	0.969	1.255
H10	0.369	1.422	-0.394
H11	-1.918	0.802	-1.010
H12	-2.732	-0.640	-0.191

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5562	2.5381	3.5738	2.8837	1.0945	1.0953	1.0955	2.1810	2.1850	3.8639	4.4612
C2	1.5562		1.5198	2.5352	2.2212	2.1849	2.1984	2.1925	1.0979	1.0976	2.7921	3.5285
C3	2.5381	1.5198		1.3424	1.0904	2.7864	3.4903	2.7832	2.1546	2.1474	2.1237	2.1280
C4	3.5738	2.5352	1.3424		2.1079	3.5039	4.4946	3.9760	3.2558	2.6459	1.0876	1.0858
H5	2.8837	2.2212	1.0904	2.1079		3.2287	3.8824	2.6936	2.5560	3.0996	3.0858	2.4599
H6	1.0945	2.1849	2.7864	3.5039	3.2287		1.7809	1.7766	3.0840	2.5193	3.6886	4.3235
H7	1.0953	2.1984	3.4903	4.4946	3.8824	1.7809		1.7787	2.5148	2.5319	4.6271	5.4504
H8	1.0955	2.1925	2.7832	3.9760	2.6936	1.7766	1.7787		2.5360	3.0926	4.5089	4.6973
H9	2.1810	1.0979	2.1546	3.2558	2.5560	3.0840	2.5148	2.5360		1.7725	3.5701	4.1724
H10	2.1850	1.0976	2.1474	2.6459	3.0996	2.5193	2.5319	3.0926	1.7725		2.4489	3.7296
H11	3.8639	2.7921	2.1237	1.0876	3.0858	3.6886	4.6271	4.5089	3.5701	2.4489		1.8475
H12	4.4612	3.5285	2.1280	1.0858	2.4599	4.3235	5.4504	4.6973	4.1724	3.7296	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.200	C1	C2	H9	109.311
C1	C2	H10	109.635	C2	C1	H6	109.804
C2	C1	H7	110.817	C2	C1	H8	110.347
C2	C3	C4	124.580	C2	C3	H5	115.655
C3	C2	H9	109.747	C3	C2	H10	109.199
C3	C4	H11	121.495	C3	C4	H12	122.064
C4	C3	H5	119.743	H6	C1	H7	108.824
H6	C1	H8	108.436	H7	C1	H8	108.557
H9	C2	H10	107.679	H11	C4	H12	116.441

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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