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	hartrees
Energy at 0K	-154.240275
Energy at 298.15K	-154.248314
HF Energy	-154.240275
Nuclear repulsion energy	117.160070

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	3809	3110	0.10	38.80	0.72	0.84
2	A	3754	3065	2.13	19.04	0.73	0.85
3	A	3752	3064	1.89	34.47	0.73	0.84
4	A	3719	3037	1.33	27.16	0.64	0.78
5	A	3705	3025	3.01	62.49	0.37	0.54
6	A	3650	2981	28.34	26.57	0.16	0.28
7	A	3599	2939	3.05	44.52	0.17	0.29
8	A	3569	2914	2.16	39.58	0.02	0.04
9	A	2073	1693	1.28	13.16	0.08	0.15
10	A	1843	1505	1.08	4.89	0.74	0.85
11	A	1835	1498	1.74	18.40	0.75	0.86
12	A	1815	1482	1.35	23.56	0.75	0.86
13	A	1739	1420	0.19	3.68	0.58	0.74
14	A	1730	1412	1.05	11.64	0.59	0.74
15	A	1629	1330	13.09	3.71	0.71	0.83
16	A	1540	1257	4.89	21.19	0.56	0.72
17	A	1525	1245	0.08	17.44	0.74	0.85
18	A	1404	1147	0.06	4.68	0.65	0.79
19	A	1303	1064	1.99	4.64	0.32	0.49
20	A	1252	1022	2.22	0.79	0.56	0.71
21	A	1217	994	0.36	6.76	0.70	0.83
22	A	1157	944	1.72	0.88	0.63	0.77
23	A	1155	943	16.65	0.56	0.73	0.85
24	A	1007	823	0.43	7.69	0.25	0.40
25	A	935	764	2.33	0.24	0.71	0.83
26	A	755	617	3.07	5.72	0.63	0.77
27	A	477	389	0.52	2.28	0.42	0.59
28	A	357	292	0.27	2.45	0.73	0.84
29	A	239	195	0.01	0.21	0.72	0.83
30	A	100	81	0.01	4.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	-0.257	-0.290
C2	0.542	0.532	0.304
C3	-0.738	-0.295	0.341
C4	-1.848	0.015	-0.280
H5	-0.683	-1.203	0.932
H6	1.520	-0.555	-1.313
H7	2.628	0.354	-0.289
H8	1.924	-1.152	0.292
H9	0.797	0.843	1.317
H10	0.375	1.434	-0.281
H11	-1.941	0.910	-0.880
H12	-2.730	-0.607	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5447	2.5473	3.5871	2.8654	1.0859	1.0861	1.0860	2.1593	2.1668	3.8957	4.4732
C2	1.5447		1.5245	2.5133	2.2151	2.1802	2.1759	2.1796	1.0904	1.0878	2.7758	3.5040
C3	2.5473	1.5245		1.3083	1.0851	2.8111	3.4852	2.7977	2.1460	2.1483	2.0945	2.0932
C4	3.5871	2.5133	1.3083		2.0756	3.5680	4.4879	3.9896	3.1985	2.6367	1.0814	1.0810
H5	2.8654	2.2151	1.0851	2.0756		3.2119	3.8570	2.6856	2.5543	3.0897	3.0543	2.4244
H6	1.0859	2.1802	2.8111	3.5680	3.2119		1.7612	1.7603	3.0652	2.5165	3.7823	4.3872
H7	1.0861	2.1759	3.4852	4.4879	3.8570	1.7612		1.7608	2.4840	2.4988	4.6397	5.4431
H8	1.0860	2.1796	2.7977	3.9896	2.6856	1.7603	1.7608		2.5105	3.0694	4.5347	4.7140
H9	2.1593	1.0904	2.1460	3.1985	2.5543	3.0652	2.4840	2.5105		1.7559	3.5110	4.1127
H10	2.1668	1.0878	2.1483	2.6367	3.0897	2.5165	2.4988	3.0694	1.7559		2.4481	3.7159
H11	3.8957	2.7758	2.0945	1.0814	3.0543	3.7823	4.6397	4.5347	3.5110	2.4481		1.8319
H12	4.4732	3.5040	2.0932	1.0810	2.4244	4.3872	5.4431	4.7140	4.1127	3.7159	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.185	C1	C2	H9	108.835
C1	C2	H10	109.566	C2	C1	H6	110.738
C2	C1	H7	110.383	C2	C1	H8	110.681
C2	C3	C4	124.876	C2	C3	H5	115.136
C3	C2	H9	109.183	C3	C2	H10	109.510
C3	C4	H11	122.150	C3	C4	H12	122.048
C4	C3	H5	119.988	H6	C1	H7	108.363
H6	C1	H8	108.279	H7	C1	H8	108.313
H9	C2	H10	107.443	H11	C4	H12	115.802

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

using model chemistry: HF/STO-3G

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	-0.176
2	C	-0.101
3	C	-0.050
4	C	-0.142
5	H	0.056
6	H	0.060
7	H	0.060
8	H	0.058
9	H	0.059
10	H	0.059
11	H	0.058
12	H	0.060

	x	y	z	Total
	0.257	0.009	0.070	0.267
CHELPG
AIM
ESP

	x	y	z
x	4.579	-0.034	0.836
y	-0.034	2.788	-0.548
z	0.836	-0.548	2.579

<r²>	101.935
(<r²>)^1/2	10.096

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

using model chemistry: HF/STO-3G

States and conformations

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