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	hartrees
Energy at 0K	-156.770557
Energy at 298.15K	-156.778673
HF Energy	-156.161066
Nuclear repulsion energy	117.950405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3070	13.61
2	A	3246	2992	2.93
3	A	3233	2980	23.28
4	A	3211	2960	33.31
5	A	3205	2955	35.21
6	A	3170	2922	6.01
7	A	3131	2886	24.61
8	A	3125	2881	25.79
9	A	1790	1650	12.39
10	A	1575	1452	6.02
11	A	1566	1443	6.07
12	A	1553	1432	3.69
13	A	1519	1400	2.75
14	A	1478	1362	2.28
15	A	1412	1302	2.51
16	A	1373	1266	0.75
17	A	1347	1242	0.15
18	A	1254	1156	0.35
19	A	1148	1058	5.10
20	A	1088	1003	8.18
21	A	1073	989	3.49
22	A	1026	946	1.73
23	A	1011	932	48.61
24	A	898	828	1.59
25	A	825	761	2.43
26	A	686	632	10.76
27	A	448	413	0.75
28	A	331	305	0.57
29	A	243	224	0.04
30	A	113	104	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.707	-0.252	-0.292
C2	0.538	0.525	0.302
C3	-0.717	-0.288	0.347
C4	-1.839	0.014	-0.281
H5	-0.673	-1.194	0.933
H6	1.497	-0.540	-1.316
H7	2.613	0.343	-0.286
H8	1.900	-1.157	0.274
H9	0.796	0.837	1.312
H10	0.363	1.430	-0.272
H11	-1.925	0.905	-0.879
H12	-2.707	-0.617	-0.218

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5246	2.5067	3.5557	2.8378	1.0841	1.0840	1.0850	2.1419	2.1533	3.8570	4.4296
C2	1.5246		1.4954	2.4999	2.1955	2.1617	2.1646	2.1647	1.0875	1.0854	2.7577	3.4788
C3	2.5067	1.4954		1.3207	1.0804	2.7802	3.4474	2.7579	2.1171	2.1205	2.0943	2.0947
C4	3.5557	2.4999	1.3207		2.0718	3.5363	4.4639	3.9566	3.1866	2.6173	1.0769	1.0751
H5	2.8378	2.1955	1.0804	2.0718		3.1932	3.8272	2.6559	2.5347	3.0673	3.0429	2.4067
H6	1.0841	2.1617	2.7802	3.5363	3.1932		1.7566	1.7528	3.0482	2.5015	3.7405	4.3459
H7	1.0840	2.1646	3.4474	4.4639	3.8272	1.7566		1.7532	2.4695	2.4992	4.6111	5.4062
H8	1.0850	2.1647	2.7579	3.9566	2.6559	1.7528	1.7532		2.5041	3.0583	4.4958	4.6639
H9	2.1419	1.0875	2.1171	3.1866	2.5347	3.0482	2.4695	2.5041		1.7453	3.4937	4.0889
H10	2.1533	1.0854	2.1205	2.6173	3.0673	2.5015	2.4992	3.0583	1.7453		2.4241	3.6897
H11	3.8570	2.7577	2.0943	1.0769	3.0429	3.7405	4.6111	4.4958	3.4937	2.4241		1.8351
H12	4.4296	3.4788	2.0947	1.0751	2.4067	4.3459	5.4062	4.6639	4.0889	3.6897	1.8351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.200	C1	C2	H9	109.020
C1	C2	H10	110.041	C2	C1	H6	110.789
C2	C1	H7	111.028	C2	C1	H8	110.977
C2	C3	C4	125.057	C2	C3	H5	116.004
C3	C2	H9	109.081	C3	C2	H10	109.471
C3	C4	H11	121.399	C3	C4	H12	121.586
C4	C3	H5	118.933	H6	C1	H7	108.234
H6	C1	H8	107.816	H7	C1	H8	107.866
H9	C2	H10	106.878	H11	C4	H12	117.015

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

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

States and conformations

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