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	hartrees
Energy at 0K	-157.179777
Energy at 298.15K	-157.187724
HF Energy	-157.179777
Nuclear repulsion energy	117.793992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3246	15.83
2	A	3159	3159	3.36
3	A	3146	3146	33.20
4	A	3137	3137	29.02
5	A	3131	3131	27.31
6	A	3089	3089	7.20
7	A	3058	3058	29.89
8	A	3042	3042	22.72
9	A	1732	1732	14.08
10	A	1506	1506	6.06
11	A	1496	1496	6.69
12	A	1480	1480	4.44
13	A	1455	1455	2.14
14	A	1406	1406	2.36
15	A	1345	1345	1.49
16	A	1318	1318	1.19
17	A	1289	1289	0.17
18	A	1202	1202	0.41
19	A	1097	1097	3.91
20	A	1049	1049	4.54
21	A	1034	1034	7.53
22	A	985	985	2.41
23	A	955	955	45.46
24	A	869	869	2.57
25	A	792	792	3.36
26	A	658	658	10.89
27	A	430	430	0.85
28	A	309	309	0.52
29	A	230	230	0.03
30	A	109	109	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.242	-0.291
C2	0.535	0.516	0.306
C3	-0.714	-0.298	0.331
C4	-1.846	0.020	-0.274
H5	-0.660	-1.229	0.888
H6	1.517	-0.514	-1.326
H7	2.620	0.360	-0.266
H8	1.909	-1.160	0.261
H9	0.787	0.814	1.326
H10	0.356	1.435	-0.253
H11	-1.942	0.936	-0.842
H12	-2.716	-0.618	-0.222

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5233	2.5067	3.5697	2.8287	1.0882	1.0882	1.0892	2.1422	2.1574	3.8801	4.4466
C2	1.5233		1.4910	2.5002	2.1939	2.1652	2.1681	2.1678	1.0927	1.0900	2.7619	3.4835
C3	2.5067	1.4910		1.3229	1.0857	2.7872	3.4506	2.7613	2.1167	2.1192	2.0999	2.1021
C4	3.5697	2.5002	1.3229		2.0776	3.5640	4.4796	3.9722	3.1819	2.6179	1.0822	1.0801
H5	2.8287	2.1939	1.0857	2.0776		3.1863	3.8234	2.6454	2.5422	3.0712	3.0535	2.4153
H6	1.0882	2.1652	2.7872	3.5640	3.1863		1.7624	1.7576	3.0546	2.5092	3.7815	4.3758
H7	1.0882	2.1681	3.4506	4.4796	3.8234	1.7624		1.7588	2.4702	2.5064	4.6347	5.4257
H8	1.0892	2.1678	2.7613	3.9722	2.6454	1.7576	1.7588		2.5082	3.0672	4.5209	4.6818
H9	2.1422	1.0927	2.1167	3.1819	2.5422	3.0546	2.4702	2.5082		1.7506	3.4878	4.0894
H10	2.1574	1.0900	2.1192	2.6179	3.0712	2.5092	2.5064	3.0672	1.7506		2.4246	3.6954
H11	3.8801	2.7619	2.0999	1.0822	3.0535	3.7815	4.6347	4.5209	3.4878	2.4246		1.8433
H12	4.4466	3.4835	2.1021	1.0801	2.4153	4.3758	5.4257	4.6818	4.0894	3.6954	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.526	C1	C2	H9	108.837
C1	C2	H10	110.193	C2	C1	H6	110.916
C2	C1	H7	111.152	C2	C1	H8	111.069
C2	C3	C4	125.266	C2	C3	H5	115.846
C3	C2	H9	109.046	C3	C2	H10	109.406
C3	C4	H11	121.322	C3	C4	H12	121.713
C4	C3	H5	118.884	H6	C1	H7	108.147
H6	C1	H8	107.652	H7	C1	H8	107.755
H9	C2	H10	106.653	H11	C4	H12	116.964

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

using model chemistry: B1B95/Def2TZVPP

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	-0.281
2	C	-0.081
3	C	-0.111
4	C	-0.218
5	H	0.090
6	H	0.098
7	H	0.092
8	H	0.089
9	H	0.083
10	H	0.068
11	H	0.076
12	H	0.096

	x	y	z	Total
	0.398	0.056	0.101	0.414
CHELPG
AIM
ESP

	x	y	z
x	9.422	-0.147	0.729
y	-0.147	6.579	-0.340
z	0.729	-0.340	6.342

<r²>	101.852
(<r²>)^1/2	10.092

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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