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	hartrees
Energy at 0K	-156.679395
Energy at 298.15K	-156.687376
HF Energy	-156.133740
Nuclear repulsion energy	117.107893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3111	16.64
2	A	3179	3021	4.45
3	A	3171	3014	41.32
4	A	3167	3010	31.41
5	A	3163	3006	14.94
6	A	3123	2968	8.04
7	A	3076	2923	28.20
8	A	3072	2919	25.83
9	A	1706	1621	6.21
10	A	1544	1467	8.54
11	A	1539	1462	9.08
12	A	1524	1449	3.76
13	A	1476	1402	2.92
14	A	1443	1371	5.28
15	A	1367	1299	0.70
16	A	1332	1266	0.79
17	A	1316	1251	0.04
18	A	1222	1161	0.15
19	A	1114	1059	4.31
20	A	1059	1006	1.52
21	A	1019	969	20.93
22	A	1003	953	3.49
23	A	903	859	45.27
24	A	880	836	1.58
25	A	806	766	3.13
26	A	654	621	11.77
27	A	436	415	0.58
28	A	324	308	0.70
29	A	239	227	0.04
30	A	107	102	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.250	-0.299
C2	0.543	0.526	0.310
C3	-0.715	-0.295	0.349
C4	-1.855	0.017	-0.282
H5	-0.663	-1.218	0.931
H6	1.494	-0.538	-1.329
H7	2.627	0.354	-0.300
H8	1.920	-1.162	0.270
H9	0.803	0.834	1.330
H10	0.361	1.441	-0.264
H11	-1.949	0.924	-0.875
H12	-2.731	-0.621	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5327	2.5162	3.5812	2.8478	1.0928	1.0933	1.0937	2.1585	2.1674	3.8914	4.4635
C2	1.5327		1.5021	2.5212	2.2088	2.1731	2.1789	2.1785	1.0970	1.0954	2.7871	3.5099
C3	2.5162	1.5021		1.3400	1.0917	2.7844	3.4660	2.7744	2.1311	2.1326	2.1229	2.1219
C4	3.5812	2.5212	1.3400		2.1013	3.5525	4.4949	3.9927	3.2141	2.6340	1.0873	1.0856
H5	2.8478	2.2088	1.0917	2.1013		3.1971	3.8491	2.6667	2.5532	3.0895	3.0819	2.4434
H6	1.0928	2.1731	2.7844	3.5525	3.1971		1.7717	1.7680	3.0705	2.5172	3.7681	4.3675
H7	1.0933	2.1789	3.4660	4.4949	3.8491	1.7717		1.7680	2.4928	2.5135	4.6470	5.4470
H8	1.0937	2.1785	2.7744	3.9927	2.6667	1.7680	1.7680		2.5205	3.0805	4.5416	4.7083
H9	2.1585	1.0970	2.1311	3.2141	2.5532	3.0705	2.4928	2.5205		1.7617	3.5272	4.1267
H10	2.1674	1.0954	2.1326	2.6340	3.0895	2.5172	2.5135	3.0805	1.7617		2.4446	3.7170
H11	3.8914	2.7871	2.1229	1.0873	3.0819	3.7681	4.6470	4.5416	3.5272	2.4446		1.8493
H12	4.4635	3.5099	2.1219	1.0856	2.4434	4.3675	5.4470	4.7083	4.1267	3.7170	1.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.010	C1	C2	H9	109.214
C1	C2	H10	110.003	C2	C1	H6	110.608
C2	C1	H7	111.039	C2	C1	H8	110.988
C2	C3	C4	124.917	C2	C3	H5	115.862
C3	C2	H9	109.163	C3	C2	H10	109.376
C3	C4	H11	121.644	C3	C4	H12	121.697
C4	C3	H5	119.214	H6	C1	H7	108.279
H6	C1	H8	107.924	H7	C1	H8	107.881
H9	C2	H10	106.939	H11	C4	H12	116.659

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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