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	hartrees
Energy at 0K	-156.401830
Energy at 298.15K	-156.409902
HF Energy	-156.045252
Nuclear repulsion energy	116.402700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3075	28.69
2	A	3208	3000	4.73
3	A	3187	2981	36.86
4	A	3172	2966	42.34
5	A	3165	2960	38.82
6	A	3115	2913	13.17
7	A	3092	2892	27.32
8	A	3075	2876	35.33
9	A	1775	1660	4.93
10	A	1594	1491	6.13
11	A	1588	1485	6.17
12	A	1579	1477	2.62
13	A	1541	1441	1.69
14	A	1506	1409	2.88
15	A	1433	1340	1.85
16	A	1395	1304	0.63
17	A	1358	1270	0.03
18	A	1268	1186	0.08
19	A	1160	1085	4.30
20	A	1075	1006	3.56
21	A	1063	994	11.35
22	A	1048	980	2.51
23	A	996	932	51.25
24	A	891	833	1.09
25	A	839	784	2.70
26	A	676	632	9.76
27	A	449	420	0.62
28	A	332	310	0.51
29	A	236	220	0.02
30	A	103	97	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.737	-0.249	-0.296
C2	0.544	0.525	0.310
C3	-0.727	-0.300	0.344
C4	-1.868	0.018	-0.281
H5	-0.672	-1.225	0.921
H6	1.520	-0.540	-1.330
H7	2.644	0.365	-0.294
H8	1.943	-1.161	0.276
H9	0.801	0.842	1.331
H10	0.364	1.440	-0.268
H11	-1.966	0.928	-0.868
H12	-2.749	-0.614	-0.230

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5461	2.5461	3.6154	2.8702	1.0955	1.0955	1.0965	2.1714	2.1768	3.9273	4.5020
C2	1.5461		1.5152	2.5346	2.2163	2.1855	2.1917	2.1915	1.0994	1.0980	2.8015	3.5261
C3	2.5461	1.5152		1.3399	1.0910	2.8119	3.4949	2.8060	2.1478	2.1439	2.1247	2.1259
C4	3.6154	2.5346	1.3399		2.1024	3.5908	4.5261	4.0285	3.2251	2.6473	1.0876	1.0856
H5	2.8702	2.2163	1.0910	2.1024		3.2157	3.8735	2.6944	2.5710	3.0972	3.0838	2.4521
H6	1.0955	2.1855	2.8119	3.5908	3.2157		1.7762	1.7728	3.0834	2.5264	3.8105	4.4097
H7	1.0955	2.1917	3.4949	4.5261	3.8735	1.7762		1.7742	2.5036	2.5207	4.6795	5.4824
H8	1.0965	2.1915	2.8060	4.0285	2.6944	1.7728	1.7742		2.5364	3.0915	4.5775	4.7514
H9	2.1714	1.0994	2.1478	3.2251	2.5710	3.0834	2.5036	2.5364		1.7626	3.5350	4.1425
H10	2.1768	1.0980	2.1439	2.6473	3.0972	2.5264	2.5207	3.0915	1.7626		2.4599	3.7307
H11	3.9273	2.8015	2.1247	1.0876	3.0838	3.8105	4.6795	4.5775	3.5350	2.4599		1.8441
H12	4.5020	3.5261	2.1259	1.0856	2.4521	4.4097	5.4824	4.7514	4.1425	3.7307	1.8441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.544	C1	C2	H9	109.156
C1	C2	H10	109.661	C2	C1	H6	110.493
C2	C1	H7	110.983	C2	C1	H8	110.907
C2	C3	C4	125.065	C2	C3	H5	115.548
C3	C2	H9	109.430	C3	C2	H10	109.210
C3	C4	H11	121.803	C3	C4	H12	122.084
C4	C3	H5	119.384	H6	C1	H7	108.326
H6	C1	H8	107.952	H7	C1	H8	108.071
H9	C2	H10	106.666	H11	C4	H12	116.112

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

using model chemistry: CID/6-31G

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: CID/6-31G

States and conformations

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