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	hartrees
Energy at 0K	-157.052491
Energy at 298.15K	-157.046167
HF Energy	-156.106083
Nuclear repulsion energy	117.556720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3403	3206	28.43	70.37	0.63	0.77
2	A	3329	3137	6.04	139.07	0.15	0.26
3	A	3312	3120	38.54	27.33	0.70	0.82
4	A	3271	3082	56.88	52.71	0.73	0.84
5	A	3264	3075	60.05	62.50	0.60	0.75
6	A	3232	3045	8.05	103.37	0.71	0.83
7	A	3202	3017	34.51	141.06	0.02	0.03
8	A	3190	3005	44.12	82.00	0.32	0.49
9	A	1878	1770	8.07	31.38	0.18	0.30
10	A	1652	1556	3.50	4.62	0.70	0.83
11	A	1642	1547	4.14	20.42	0.75	0.85
12	A	1631	1536	2.54	23.19	0.75	0.86
13	A	1595	1503	1.55	13.90	0.46	0.63
14	A	1561	1471	0.93	1.85	0.57	0.73
15	A	1485	1399	6.09	2.60	0.60	0.75
16	A	1439	1356	1.62	23.21	0.41	0.58
17	A	1410	1328	0.11	17.02	0.70	0.82
18	A	1308	1232	0.24	2.09	0.71	0.83
19	A	1202	1132	5.30	4.97	0.29	0.45
20	A	1140	1074	7.36	1.22	0.56	0.72
21	A	1098	1034	1.57	7.28	0.61	0.76
22	A	1071	1009	11.34	0.53	0.56	0.71
23	A	1070	1008	41.34	2.95	0.74	0.85
24	A	920	867	0.97	9.40	0.21	0.35
25	A	859	810	1.91	0.67	0.69	0.82
26	A	708	667	8.95	9.73	0.61	0.76
27	A	463	436	0.85	3.23	0.35	0.52
28	A	341	322	0.46	4.02	0.73	0.84
29	A	250	235	0.03	0.42	0.69	0.82
30	A	115	108	0.04	7.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.708	-0.254	-0.300
C2	0.542	0.526	0.310
C3	-0.714	-0.289	0.359
C4	-1.845	0.015	-0.287
H5	-0.673	-1.202	0.954
H6	1.476	-0.548	-1.327
H7	2.622	0.347	-0.313
H8	1.910	-1.164	0.272
H9	0.813	0.845	1.324
H10	0.359	1.439	-0.269
H11	-1.927	0.913	-0.893
H12	-2.724	-0.618	-0.231

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5295	2.5099	3.5625	2.8527	1.0930	1.0936	1.0939	2.1554	2.1642	3.8628	4.4473
C2	1.5295		1.4983	2.5126	2.2084	2.1694	2.1783	2.1750	1.0974	1.0958	2.7731	3.5025
C3	2.5099	1.4983		1.3372	1.0906	2.7761	3.4614	2.7676	2.1330	2.1290	2.1173	2.1203
C4	3.5625	2.5126	1.3372		2.0966	3.5253	4.4787	3.9752	3.2168	2.6241	1.0864	1.0848
H5	2.8527	2.2084	1.0906	2.0966		3.2017	3.8541	2.6717	2.5558	3.0879	3.0755	2.4402
H6	1.0930	2.1694	2.7761	3.5253	3.2017		1.7723	1.7679	3.0674	2.5127	3.7286	4.3420
H7	1.0936	2.1783	3.4614	4.4787	3.8541	1.7723		1.7687	2.4896	2.5125	4.6201	5.4328
H8	1.0939	2.1750	2.7676	3.9752	2.6717	1.7679	1.7687		2.5189	3.0776	4.5159	4.6937
H9	2.1554	1.0974	2.1330	3.2168	2.5558	3.0674	2.4896	2.5189		1.7599	3.5253	4.1312
H10	2.1642	1.0958	2.1290	2.6241	3.0879	2.5127	2.5125	3.0776	1.7599		2.4275	3.7067
H11	3.8628	2.7731	2.1173	1.0864	3.0755	3.7286	4.6201	4.5159	3.5253	2.4275		1.8486
H12	4.4473	3.5025	2.1203	1.0848	2.4402	4.3420	5.4328	4.6937	4.1312	3.7067	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.489	C1	C2	H9	108.936
C1	C2	H10	109.833	C2	C1	H6	110.899
C2	C1	H7	110.950	C2	C1	H8	111.146
C2	C3	C4	125.394	C2	C3	H5	115.701
C3	C2	H9	109.110	C3	C2	H10	109.581
C3	C4	H11	121.834	C3	C4	H12	121.706
C4	C3	H5	118.903	H6	C1	H7	108.155
H6	C1	H8	107.797	H7	C1	H8	107.753
H9	C2	H10	106.720	H11	C4	H12	116.460

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

using model chemistry: G3

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: G3

States and conformations

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