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	hartrees
Energy at 0K	-154.467144
Energy at 298.15K	-154.474924
HF Energy	-154.235437
Nuclear repulsion energy	115.300555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3211	0.57
2	A	3556	3161	3.72
3	A	3554	3159	3.29
4	A	3512	3122	2.88
5	A	3503	3113	2.52
6	A	3457	3073	5.66
7	A	3396	3019	4.41
8	A	3374	2999	3.13
9	A	1828	1625	0.15
10	A	1742	1548	0.62
11	A	1735	1542	1.31
12	A	1708	1518	0.64
13	A	1620	1440	0.75
14	A	1614	1435	0.22
15	A	1513	1345	11.53
16	A	1436	1276	0.79
17	A	1428	1269	3.54
18	A	1316	1170	0.07
19	A	1217	1082	1.56
20	A	1151	1023	1.30
21	A	1133	1007	2.52
22	A	1081	961	1.36
23	A	996	885	12.07
24	A	942	837	0.37
25	A	875	778	2.28
26	A	686	610	2.88
27	A	440	391	0.29
28	A	332	295	0.26
29	A	227	202	0.01
30	A	94	84	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.747	-0.254	-0.306
C2	0.551	0.532	0.323
C3	-0.740	-0.308	0.354
C4	-1.877	0.024	-0.291
H5	-0.699	-1.239	0.942
H6	1.526	-0.534	-1.350
H7	2.662	0.364	-0.299
H8	1.949	-1.177	0.264
H9	0.822	0.829	1.355
H10	0.373	1.459	-0.254
H11	-1.953	0.942	-0.889
H12	-2.773	-0.609	-0.244

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5630	2.5743	3.6346	2.9177	1.1033	1.1036	1.1034	2.1884	2.1967	3.9322	4.5346
C2	1.5630		1.5409	2.5555	2.2546	2.2097	2.2063	2.2087	1.1083	1.1064	2.8119	3.5601
C3	2.5743	1.5409		1.3479	1.1023	2.8441	3.5287	2.8282	2.1766	2.1751	2.1392	2.1400
C4	3.6346	2.5555	1.3479		2.1218	3.6065	4.5510	4.0482	3.2627	2.6690	1.0985	1.0981
H5	2.9177	2.2546	1.1023	2.1218		3.2712	3.9249	2.7347	2.6005	3.1401	3.1115	2.4709
H6	1.1033	2.2097	2.8441	3.6065	3.2712		1.7890	1.7882	3.1098	2.5496	3.8068	4.4392
H7	1.1036	2.2063	3.5287	4.5510	3.9249	1.7890		1.7887	2.5173	2.5373	4.6878	5.5213
H8	1.1034	2.2087	2.8282	4.0482	2.7347	1.7882	1.7887		2.5470	3.1148	4.5878	4.7834
H9	2.1884	1.1083	2.1766	3.2627	2.6005	3.1098	2.5173	2.5470		1.7857	3.5707	4.1897
H10	2.1967	1.1064	2.1751	2.6690	3.1401	2.5496	2.5373	3.1148	1.7857		2.4658	3.7650
H11	3.9322	2.8119	2.1392	1.0985	3.1115	3.8068	4.6878	4.5878	3.5707	2.4658		1.8694
H12	4.5346	3.5601	2.1400	1.0981	2.4709	4.4392	5.5213	4.7834	4.1897	3.7650	1.8694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.064	C1	C2	H9	108.819
C1	C2	H10	109.567	C2	C1	H6	110.752
C2	C1	H7	110.477	C2	C1	H8	110.673
C2	C3	C4	124.268	C2	C3	H5	116.080
C3	C2	H9	109.409	C3	C2	H10	109.397
C3	C4	H11	121.622	C3	C4	H12	121.731
C4	C3	H5	119.649	H6	C1	H7	108.316
H6	C1	H8	108.253	H7	C1	H8	108.284
H9	C2	H10	107.473	H11	C4	H12	116.647

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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

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