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	hartrees
Energy at 0K	-156.766117
Energy at 298.15K	-156.774076
HF Energy	-156.124052
Nuclear repulsion energy	116.400955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3272	16.88
2	A	3184	3184	6.63
3	A	3173	3173	20.26
4	A	3149	3149	34.62
5	A	3142	3142	37.20
6	A	3106	3106	8.53
7	A	3062	3062	24.47
8	A	3059	3059	29.30
9	A	1727	1727	9.06
10	A	1503	1503	5.08
11	A	1494	1494	5.08
12	A	1482	1482	3.31
13	A	1461	1461	1.38
14	A	1406	1406	1.83
15	A	1347	1347	2.02
16	A	1320	1320	1.51
17	A	1291	1291	0.24
18	A	1203	1203	0.40
19	A	1098	1098	4.09
20	A	1049	1049	1.64
21	A	1015	1015	16.47
22	A	985	985	1.20
23	A	946	946	37.92
24	A	870	870	1.65
25	A	791	791	2.01
26	A	651	651	10.10
27	A	430	430	0.70
28	A	317	317	0.58
29	A	232	232	0.04
30	A	103	103	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.255	-0.302
C2	0.547	0.531	0.312
C3	-0.720	-0.292	0.358
C4	-1.860	0.016	-0.289
H5	-0.680	-1.212	0.955
H6	1.492	-0.548	-1.339
H7	2.642	0.348	-0.307
H8	1.921	-1.175	0.273
H9	0.817	0.843	1.336
H10	0.364	1.450	-0.270
H11	-1.941	0.922	-0.896
H12	-2.742	-0.625	-0.228

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5408	2.5289	3.5908	2.8735	1.1012	1.1010	1.1021	2.1693	2.1794	3.8918	4.4785
C2	1.5408		1.5111	2.5329	2.2260	2.1864	2.1924	2.1906	1.1040	1.1025	2.7923	3.5271
C3	2.5289	1.5111		1.3463	1.0971	2.7996	3.4863	2.7855	2.1456	2.1454	2.1301	2.1312
C4	3.5908	2.5329	1.3463		2.1085	3.5570	4.5137	4.0028	3.2381	2.6459	1.0941	1.0921
H5	2.8735	2.2260	1.0971	2.1085		3.2275	3.8806	2.6887	2.5704	3.1101	3.0935	2.4483
H6	1.1012	2.1864	2.7996	3.5570	3.2275		1.7855	1.7812	3.0889	2.5306	3.7601	4.3776
H7	1.1010	2.1924	3.4863	4.5137	3.8806	1.7855		1.7818	2.5051	2.5306	4.6555	5.4713
H8	1.1021	2.1906	2.7855	4.0028	2.6887	1.7812	1.7818		2.5338	3.0991	4.5465	4.7211
H9	2.1693	1.1040	2.1456	3.2381	2.5704	3.0889	2.5051	2.5338		1.7749	3.5478	4.1547
H10	2.1794	1.1025	2.1454	2.6459	3.1101	2.5306	2.5306	3.0991	1.7749		2.4455	3.7352
H11	3.8918	2.7923	2.1301	1.0941	3.0935	3.7601	4.6555	4.5465	3.5478	2.4455		1.8664
H12	4.4785	3.5271	2.1312	1.0921	2.4483	4.3776	5.4713	4.7211	4.1547	3.7352	1.8664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.916	C1	C2	H9	109.096
C1	C2	H10	109.973	C2	C1	H6	110.597
C2	C1	H7	111.083	C2	C1	H8	110.872
C2	C3	C4	124.765	C2	C3	H5	116.281
C3	C2	H9	109.281	C3	C2	H10	109.347
C3	C4	H11	121.244	C3	C4	H12	121.517
C4	C3	H5	118.944	H6	C1	H7	108.342
H6	C1	H8	107.881	H7	C1	H8	107.948
H9	C2	H10	107.106	H11	C4	H12	117.239

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

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