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	hartrees
Energy at 0K	-156.753556
Energy at 298.15K	-156.761544
HF Energy	-156.133832
Nuclear repulsion energy	117.211327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3104	16.34
2	A	3182	3014	4.37
3	A	3175	3007	40.24
4	A	3170	3003	32.51
5	A	3166	2999	13.68
6	A	3127	2961	7.89
7	A	3079	2916	28.06
8	A	3075	2912	25.43
9	A	1710	1619	6.29
10	A	1545	1463	8.79
11	A	1540	1458	9.22
12	A	1525	1445	3.83
13	A	1477	1399	3.01
14	A	1444	1368	5.52
15	A	1368	1296	0.60
16	A	1333	1263	0.76
17	A	1318	1248	0.03
18	A	1224	1159	0.15
19	A	1116	1057	4.28
20	A	1062	1005	1.50
21	A	1021	967	20.78
22	A	1004	951	3.58
23	A	905	858	45.59
24	A	882	836	1.62
25	A	807	764	3.20
26	A	655	621	11.84
27	A	437	414	0.58
28	A	325	308	0.71
29	A	239	227	0.04
30	A	107	102	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.705	-0.262	-0.300
C2	0.544	0.533	0.304
C3	-0.715	-0.279	0.369
C4	-1.843	0.009	-0.293
H5	-0.682	-1.175	0.991
H6	1.468	-0.568	-1.321
H7	2.621	0.333	-0.324
H8	1.906	-1.164	0.283
H9	0.818	0.861	1.314
H10	0.363	1.438	-0.285
H11	-1.918	0.890	-0.923
H12	-2.721	-0.624	-0.222

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5310	2.5108	3.5575	2.8622	1.0922	1.0928	1.0931	2.1569	2.1657	3.8521	4.4406
C2	1.5310		1.4996	2.5154	2.2111	2.1700	2.1795	2.1765	1.0965	1.0948	2.7740	3.5033
C3	2.5108	1.4996		1.3387	1.0907	2.7764	3.4622	2.7683	2.1310	2.1300	2.1174	2.1190
C4	3.5575	2.5154	1.3387		2.0965	3.5143	4.4756	3.9699	3.2227	2.6279	1.0862	1.0845
H5	2.8622	2.2111	1.0907	2.0965		3.2145	3.8612	2.6827	2.5486	3.0891	3.0748	2.4354
H6	1.0922	2.1700	2.7764	3.5143	3.2145		1.7708	1.7666	3.0677	2.5141	3.7081	4.3307
H7	1.0928	2.1795	3.4622	4.4756	3.8612	1.7708		1.7667	2.4931	2.5147	4.6123	5.4277
H8	1.0931	2.1765	2.7683	3.9699	2.6827	1.7666	1.7667		2.5198	3.0783	4.5055	4.6855
H9	2.1569	1.0965	2.1310	3.2227	2.5486	3.0677	2.4931	2.5198		1.7598	3.5342	4.1333
H10	2.1657	1.0948	2.1300	2.6279	3.0891	2.5141	2.5147	3.0783	1.7598		2.4308	3.7097
H11	3.8521	2.7740	2.1174	1.0862	3.0748	3.7081	4.6123	4.5055	3.5342	2.4308		1.8515
H12	4.4406	3.5033	2.1190	1.0845	2.4354	4.3307	5.4277	4.6855	4.1333	3.7097	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.876	C1	C2	H9	109.232
C1	C2	H10	110.016	C2	C1	H6	110.515
C2	C1	H7	111.229	C2	C1	H8	110.976
C2	C3	C4	124.707	C2	C3	H5	116.324
C3	C2	H9	109.357	C3	C2	H10	109.377
C3	C4	H11	121.315	C3	C4	H12	121.617
C4	C3	H5	118.956	H6	C1	H7	108.273
H6	C1	H8	107.877	H7	C1	H8	107.843
H9	C2	H10	106.850	H11	C4	H12	117.068

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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