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	hartrees
Energy at 0K	-156.768271
Energy at 298.15K	-156.776265
HF Energy	-156.126464
Nuclear repulsion energy	117.384477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3123	8.94
2	A	3212	3034	3.17
3	A	3205	3027	22.87
4	A	3200	3023	22.65
5	A	3197	3020	7.72
6	A	3153	2978	6.80
7	A	3105	2933	20.53
8	A	3097	2925	16.90
9	A	1710	1615	5.05
10	A	1537	1452	4.03
11	A	1529	1444	5.51
12	A	1510	1427	3.20
13	A	1470	1388	1.99
14	A	1427	1348	1.73
15	A	1355	1280	1.62
16	A	1328	1254	1.43
17	A	1306	1234	0.07
18	A	1214	1147	0.26
19	A	1108	1047	3.39
20	A	1059	1000	4.57
21	A	1046	988	7.82
22	A	992	937	2.85
23	A	948	896	32.43
24	A	879	830	1.81
25	A	802	757	2.89
26	A	663	626	7.95
27	A	433	409	0.68
28	A	318	300	0.42
29	A	242	228	0.03
30	A	109	103	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.703	-0.265	-0.294
C2	0.541	0.540	0.296
C3	-0.713	-0.276	0.367
C4	-1.842	0.005	-0.288
H5	-0.669	-1.169	0.987
H6	1.471	-0.583	-1.312
H7	2.620	0.325	-0.321
H8	1.897	-1.160	0.299
H9	0.816	0.879	1.300
H10	0.362	1.435	-0.305
H11	-1.922	0.883	-0.918
H12	-2.716	-0.629	-0.214

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5317	2.5052	3.5551	2.8437	1.0909	1.0911	1.0918	2.1537	2.1659	3.8533	4.4345
C2	1.5317		1.4981	2.5112	2.2050	2.1705	2.1792	2.1746	1.0949	1.0932	2.7674	3.4977
C3	2.5052	1.4981		1.3348	1.0878	2.7718	3.4565	2.7569	2.1313	2.1295	2.1109	2.1147
C4	3.5551	2.5112	1.3348		2.0924	3.5168	4.4737	3.9601	3.2171	2.6270	1.0839	1.0822
H5	2.8437	2.2050	1.0878	2.0924		3.1949	3.8424	2.6569	2.5487	3.0841	3.0673	2.4334
H6	1.0909	2.1705	2.7718	3.5168	3.1949		1.7689	1.7636	3.0643	2.5142	3.7173	4.3285
H7	1.0911	2.1792	3.4565	4.4737	3.8424	1.7689		1.7649	2.4880	2.5170	4.6152	5.4218
H8	1.0918	2.1746	2.7569	3.9601	2.6569	1.7636	1.7649		2.5157	3.0758	4.4993	4.6716
H9	2.1537	1.0949	2.1313	3.2171	2.5487	3.0643	2.4880	2.5157		1.7583	3.5235	4.1276
H10	2.1659	1.0932	2.1295	2.6270	3.0841	2.5142	2.5170	3.0758	1.7583		2.4279	3.7066
H11	3.8533	2.7674	2.1109	1.0839	3.0673	3.7173	4.6152	4.4993	3.5235	2.4279		1.8475
H12	4.4345	3.4977	2.1147	1.0822	2.4334	4.3285	5.4218	4.6716	4.1276	3.7066	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.548	C1	C2	H9	109.028
C1	C2	H10	110.085	C2	C1	H6	110.578
C2	C1	H7	111.266	C2	C1	H8	110.856
C2	C3	C4	124.762	C2	C3	H5	116.106
C3	C2	H9	109.583	C3	C2	H10	109.538
C3	C4	H11	121.210	C3	C4	H12	121.724
C4	C3	H5	119.118	H6	C1	H7	108.319
H6	C1	H8	107.798	H7	C1	H8	107.898
H9	C2	H10	106.946	H11	C4	H12	117.066

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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