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	hartrees
Energy at 0K	-27.061256
Energy at 298.15K	-27.069150
HF Energy	-26.576468
Nuclear repulsion energy	65.710046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3117	26.74
2	A	3195	3033	12.77
3	A	3186	3024	58.85
4	A	3179	3018	49.02
5	A	3175	3014	8.81
6	A	3152	2993	7.06
7	A	3089	2933	30.96
8	A	3082	2926	39.23
9	A	1709	1622	5.71
10	A	1531	1453	7.27
11	A	1525	1448	7.34
12	A	1511	1434	3.80
13	A	1467	1393	2.09
14	A	1439	1366	2.57
15	A	1364	1295	2.35
16	A	1318	1251	0.90
17	A	1312	1245	0.02
18	A	1220	1158	0.29
19	A	1115	1059	7.73
20	A	1059	1006	1.97
21	A	1019	967	32.83
22	A	982	933	4.02
23	A	875	830	1.94
24	A	865	821	54.84
25	A	800	759	4.16
26	A	650	617	14.52
27	A	428	406	0.62
28	A	319	303	0.85
29	A	232	220	0.04
30	A	98	93	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.732	-0.247	-0.312
C2	0.549	0.527	0.326
C3	-0.717	-0.310	0.359
C4	-1.876	0.027	-0.292
H5	-0.681	-1.250	0.928
H6	1.499	-0.513	-1.359
H7	2.654	0.363	-0.303
H8	1.931	-1.182	0.243
H9	0.824	0.812	1.360
H10	0.358	1.459	-0.234
H11	-1.954	0.953	-0.874
H12	-2.761	-0.620	-0.246

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5507	2.5404	3.6187	2.8923	1.1049	1.1052	1.1052	2.1775	2.1921	3.9169	4.5088
C2	1.5507		1.5185	2.5523	2.2431	2.1956	2.2025	2.1991	1.1074	1.1046	2.8084	3.5495
C3	2.5404	1.5185		1.3714	1.0993	2.8109	3.5007	2.7907	2.1537	2.1541	2.1551	2.1535
C4	3.6187	2.5523	1.3714		2.1332	3.5802	4.5423	4.0304	3.2616	2.6546	1.0960	1.0971
H5	2.8923	2.2431	1.0993	2.1332		3.2437	3.9032	2.7012	2.5888	3.1258	3.1180	2.4705
H6	1.1049	2.1956	2.8109	3.5802	3.2437		1.7935	1.7882	3.0988	2.5412	3.7823	4.4036
H7	1.1052	2.2025	3.5007	4.5423	3.9032	1.7935		1.7906	2.5129	2.5449	4.6803	5.5033
H8	1.1052	2.1991	2.7907	4.0304	2.7012	1.7882	1.7906		2.5397	3.1110	4.5715	4.7507
H9	2.1775	1.1074	2.1537	3.2616	2.5888	3.0988	2.5129	2.5397		1.7826	3.5676	4.1812
H10	2.1921	1.1046	2.1541	2.6546	3.1258	2.5412	2.5449	3.1110	1.7826		2.4519	3.7486
H11	3.9169	2.8084	2.1551	1.0960	3.1180	3.7823	4.6803	4.5715	3.5676	2.4519		1.8760
H12	4.5088	3.5495	2.1535	1.0971	2.4705	4.4036	5.5033	4.7507	4.1812	3.7486	1.8760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.723	C1	C2	H9	108.868
C1	C2	H10	110.161	C2	C1	H6	110.417
C2	C1	H7	110.939	C2	C1	H8	110.673
C2	C3	C4	123.977	C2	C3	H5	117.026
C3	C2	H9	109.200	C3	C2	H10	109.396
C3	C4	H11	121.318	C3	C4	H12	121.073
C4	C3	H5	118.987	H6	C1	H7	108.490
H6	C1	H8	108.018	H7	C1	H8	108.209
H9	C2	H10	107.387	H11	C4	H12	117.609

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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