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	hartrees
Energy at 0K	-26.594540
Energy at 298.15K	-26.602709
HF Energy	-26.594540
Nuclear repulsion energy	66.531036

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	3381	3054	35.49	71.02	0.63	0.78
2	A	3301	2982	10.50	157.85	0.21	0.35
3	A	3288	2970	44.75	23.54	0.44	0.61
4	A	3254	2939	75.23	36.68	0.75	0.86
5	A	3244	2931	80.39	70.96	0.58	0.74
6	A	3221	2910	4.51	120.57	0.72	0.84
7	A	3181	2874	33.73	228.23	0.06	0.11
8	A	3174	2867	62.12	31.71	0.33	0.50
9	A	1829	1652	11.69	45.12	0.15	0.26
10	A	1637	1479	4.58	1.73	0.75	0.86
11	A	1627	1470	4.76	12.59	0.75	0.86
12	A	1617	1461	2.66	18.73	0.74	0.85
13	A	1574	1422	2.40	13.79	0.42	0.59
14	A	1545	1396	0.99	1.55	0.06	0.12
15	A	1465	1324	7.93	2.97	0.37	0.54
16	A	1416	1279	1.21	25.46	0.32	0.49
17	A	1394	1260	0.41	17.19	0.63	0.78
18	A	1292	1168	0.34	1.86	0.73	0.84
19	A	1187	1073	7.96	5.51	0.32	0.48
20	A	1121	1013	12.49	1.94	0.62	0.77
21	A	1086	981	1.83	8.21	0.61	0.75
22	A	1055	953	1.60	1.09	0.67	0.81
23	A	1050	949	63.30	4.42	0.75	0.86
24	A	909	821	0.64	9.94	0.18	0.31
25	A	847	765	1.95	0.66	0.61	0.76
26	A	698	630	12.31	6.59	0.46	0.63
27	A	455	411	0.79	3.44	0.36	0.52
28	A	337	304	0.62	2.30	0.67	0.80
29	A	246	222	0.04	0.34	0.71	0.83
30	A	114	103	0.07	5.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.730	-0.253	-0.289
C2	0.543	0.530	0.300
C3	-0.727	-0.293	0.340
C4	-1.861	0.014	-0.278
H5	-0.682	-1.206	0.921
H6	1.531	-0.547	-1.316
H7	2.635	0.350	-0.278
H8	1.927	-1.157	0.284
H9	0.792	0.844	1.313
H10	0.372	1.435	-0.279
H11	-1.960	0.912	-0.871
H12	-2.730	-0.620	-0.211

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5395	2.5367	3.6009	2.8617	1.0870	1.0876	1.0882	2.1564	2.1667	3.9131	4.4757
C2	1.5395		1.5136	2.5251	2.2130	2.1792	2.1779	2.1825	1.0898	1.0874	2.7891	3.5061
C3	2.5367	1.5136		1.3275	1.0825	2.8119	3.4782	2.7919	2.1329	2.1389	2.1066	2.1029
C4	3.6009	2.5251	1.3275		2.0773	3.5911	4.5080	4.0046	3.2032	2.6458	1.0799	1.0782
H5	2.8617	2.2130	1.0825	2.0773		3.2150	3.8549	2.6864	2.5555	3.0854	3.0537	2.4118
H6	1.0870	2.1792	2.8119	3.5911	3.2150		1.7614	1.7580	3.0651	2.5195	3.8096	4.4024
H7	1.0876	2.1779	3.4782	4.5080	3.8549	1.7614		1.7576	2.4837	2.5094	4.6667	5.4521
H8	1.0882	2.1825	2.7919	4.0046	2.6864	1.7580	1.7576		2.5203	3.0746	4.5523	4.7140
H9	2.1564	1.0898	2.1329	3.2032	2.5555	3.0651	2.4837	2.5203		1.7491	3.5142	4.1078
H10	2.1667	1.0874	2.1389	2.6458	3.0854	2.5195	2.5094	3.0746	1.7491		2.4618	3.7210
H11	3.9131	2.7891	2.1066	1.0799	3.0537	3.8096	4.6667	4.5523	3.5142	2.4618		1.8370
H12	4.4757	3.5061	2.1029	1.0782	2.4118	4.4024	5.4521	4.7140	4.1078	3.7210	1.8370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.369	C1	C2	H9	108.993
C1	C2	H10	109.938	C2	C1	H6	110.955
C2	C1	H7	110.813	C2	C1	H8	111.150
C2	C3	C4	125.316	C2	C3	H5	115.967
C3	C2	H9	108.933	C3	C2	H10	109.546
C3	C4	H11	121.772	C3	C4	H12	121.541
C4	C3	H5	118.717	H6	C1	H7	108.182
H6	C1	H8	107.843	H7	C1	H8	107.763
H9	C2	H10	106.902	H11	C4	H12	116.686

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

using model chemistry: HF/CEP-121G*

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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Number	Element	Mulliken
1	C	-0.507
2	C	-0.291
3	C	-0.023
4	C	-0.517
5	H	0.188
6	H	0.159
7	H	0.168
8	H	0.151
9	H	0.152
10	H	0.163
11	H	0.182
12	H	0.174

	x	y	z	Total
	0.357	0.050	0.090	0.372
CHELPG
AIM
ESP

	x	y	z
x	8.667	-0.194	1.034
y	-0.194	5.855	-0.508
z	1.034	-0.508	5.743

<r²>	87.210
(<r²>)^1/2	9.339

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

using model chemistry: HF/CEP-121G*

States and conformations

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