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	hartrees
Energy at 0K	-156.174797
Energy at 298.15K	-156.183017
Nuclear repulsion energy	117.811619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3046	22.14
2	A	3277	2977	3.75
3	A	3264	2965	33.29
4	A	3220	2925	54.29
5	A	3214	2920	60.14
6	A	3186	2894	4.32
7	A	3155	2866	32.52
8	A	3146	2857	36.44
9	A	1841	1672	14.75
10	A	1623	1475	5.70
11	A	1613	1465	5.04
12	A	1604	1457	3.26
13	A	1575	1431	2.87
14	A	1534	1393	1.61
15	A	1465	1331	5.38
16	A	1426	1295	0.76
17	A	1395	1268	0.18
18	A	1296	1178	0.37
19	A	1192	1083	6.58
20	A	1129	1026	6.60
21	A	1087	987	1.56
22	A	1067	969	59.09
23	A	1063	966	1.29
24	A	911	828	1.29
25	A	854	775	2.33
26	A	707	642	10.96
27	A	463	421	0.93
28	A	341	310	0.59
29	A	248	226	0.04
30	A	118	107	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.247	-0.287
C2	0.537	0.520	0.301
C3	-0.723	-0.295	0.331
C4	-1.848	0.018	-0.274
H5	-0.676	-1.211	0.897
H6	1.529	-0.527	-1.315
H7	2.621	0.356	-0.263
H8	1.916	-1.154	0.274
H9	0.783	0.824	1.315
H10	0.367	1.429	-0.265
H11	-1.947	0.918	-0.853
H12	-2.713	-0.615	-0.213

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5288	2.5219	3.5793	2.8426	1.0831	1.0832	1.0841	2.1428	2.1541	3.8905	4.4501
C2	1.5288		1.5010	2.5044	2.1964	2.1667	2.1654	2.1695	1.0862	1.0835	2.7676	3.4805
C3	2.5219	1.5010		1.3151	1.0780	2.7995	3.4584	2.7761	2.1182	2.1248	2.0906	2.0873
C4	3.5793	2.5044	1.3151		2.0628	3.5758	4.4819	3.9801	3.1776	2.6268	1.0750	1.0733
H5	2.8426	2.1964	1.0780	2.0628		3.1979	3.8307	2.6667	2.5382	3.0671	3.0350	2.3946
H6	1.0831	2.1667	2.7995	3.5758	3.1979		1.7545	1.7513	3.0493	2.5054	3.7933	4.3838
H7	1.0832	2.1654	3.4584	4.4819	3.8307	1.7545		1.7512	2.4674	2.4956	4.6402	5.4217
H8	1.0841	2.1695	2.7761	3.9801	2.6667	1.7513	1.7512		2.5058	3.0591	4.5263	4.6852
H9	2.1428	1.0862	2.1182	3.1776	2.5382	3.0493	2.4674	2.5058		1.7419	3.4870	4.0771
H10	2.1541	1.0835	2.1248	2.6268	3.0671	2.5054	2.4956	3.0591	1.7419		2.4420	3.6971
H11	3.8905	2.7676	2.0906	1.0750	3.0350	3.7933	4.6402	4.5263	3.4870	2.4420		1.8298
H12	4.4501	3.4805	2.0873	1.0733	2.3946	4.3838	5.4217	4.6852	4.0771	3.6971	1.8298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.677	C1	C2	H9	108.872
C1	C2	H10	109.925	C2	C1	H6	110.951
C2	C1	H7	110.845	C2	C1	H8	111.113
C2	C3	C4	125.446	C2	C3	H5	115.810
C3	C2	H9	108.851	C3	C2	H10	109.533
C3	C4	H11	121.698	C3	C4	H12	121.506
C4	C3	H5	118.744	H6	C1	H7	108.176
H6	C1	H8	107.819	H7	C1	H8	107.802
H9	C2	H10	106.802	H11	C4	H12	116.796

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

using model chemistry: HF/cc-pVQZ

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	-0.200
2	C	-0.113
3	C	-0.172
4	C	-0.250
5	H	0.139
6	H	0.072
7	H	0.077
8	H	0.061
9	H	0.077
10	H	0.079
11	H	0.099
12	H	0.131

	x	y	z	Total
	0.388	0.058	0.106	0.406
CHELPG
AIM
ESP

	x	y	z
x	9.134	-0.229	0.769
y	-0.229	6.343	-0.298
z	0.769	-0.298	6.254

<r²>	102.294
(<r²>)^1/2	10.114

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

using model chemistry: HF/cc-pVQZ

States and conformations

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