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	hartrees
Energy at 0K	-156.882300
Energy at 298.15K	-156.890294
HF Energy	-156.160402
Nuclear repulsion energy	117.259552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3093	14.60
2	A	3158	3012	3.38
3	A	3146	3000	23.93
4	A	3126	2981	32.79
5	A	3120	2975	33.96
6	A	3083	2940	6.93
7	A	3046	2905	25.36
8	A	3039	2899	25.12
9	A	1718	1638	10.35
10	A	1529	1459	5.29
11	A	1521	1450	5.72
12	A	1507	1438	3.22
13	A	1472	1404	2.25
14	A	1431	1365	1.91
15	A	1366	1303	2.42
16	A	1329	1267	0.82
17	A	1307	1247	0.15
18	A	1216	1160	0.31
19	A	1110	1058	4.09
20	A	1051	1002	2.31
21	A	1032	984	12.16
22	A	995	949	1.45
23	A	950	906	40.79
24	A	873	832	1.52
25	A	800	763	2.16
26	A	658	628	10.09
27	A	434	414	0.65
28	A	321	306	0.55
29	A	236	226	0.04
30	A	107	102	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.713	-0.254	-0.297
C2	0.541	0.528	0.306
C3	-0.718	-0.290	0.354
C4	-1.848	0.015	-0.286
H5	-0.675	-1.201	0.946
H6	1.495	-0.542	-1.327
H7	2.626	0.344	-0.295
H8	1.907	-1.166	0.272
H9	0.806	0.841	1.322
H10	0.362	1.439	-0.270
H11	-1.929	0.912	-0.888
H12	-2.722	-0.620	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5317	2.5162	3.5702	2.8535	1.0914	1.0912	1.0923	2.1539	2.1654	3.8688	4.4506
C2	1.5317		1.5020	2.5143	2.2085	2.1728	2.1773	2.1757	1.0948	1.0930	2.7708	3.5001
C3	2.5162	1.5020		1.3332	1.0877	2.7898	3.4644	2.7685	2.1299	2.1314	2.1101	2.1120
C4	3.5702	2.5143	1.3332		2.0900	3.5447	4.4855	3.9750	3.2105	2.6291	1.0841	1.0822
H5	2.8535	2.2085	1.0877	2.0900		3.2102	3.8500	2.6689	2.5503	3.0859	3.0659	2.4284
H6	1.0914	2.1728	2.7898	3.5447	3.2102		1.7686	1.7645	3.0661	2.5149	3.7453	4.3595
H7	1.0912	2.1773	3.4644	4.4855	3.8500	1.7686		1.7652	2.4847	2.5149	4.6281	5.4347
H8	1.0923	2.1757	2.7685	3.9750	2.6689	1.7645	1.7652		2.5180	3.0764	4.5140	4.6878
H9	2.1539	1.0948	2.1299	3.2105	2.5503	3.0661	2.4847	2.5180		1.7574	3.5170	4.1196
H10	2.1654	1.0930	2.1314	2.6291	3.0859	2.5149	2.5149	3.0764	1.7574		2.4307	3.7086
H11	3.8688	2.7708	2.1101	1.0841	3.0659	3.7453	4.6281	4.5140	3.5170	2.4307		1.8485
H12	4.4506	3.5001	2.1120	1.0822	2.4284	4.3595	5.4347	4.6878	4.1196	3.7086	1.8485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.077	C1	C2	H9	109.048
C1	C2	H10	110.058	C2	C1	H6	110.735
C2	C1	H7	111.108	C2	C1	H8	110.916
C2	C3	C4	124.843	C2	C3	H5	116.116
C3	C2	H9	109.206	C3	C2	H10	109.426
C3	C4	H11	121.257	C3	C4	H12	121.604
C4	C3	H5	119.032	H6	C1	H7	108.256
H6	C1	H8	107.811	H7	C1	H8	107.887
H9	C2	H10	106.884	H11	C4	H12	117.139

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

using model chemistry: QCISD/6-311+G(3df,2p)

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: QCISD/6-311+G(3df,2p)

States and conformations

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