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	hartrees
Energy at 0K	-616.722867
Energy at 298.15K	-616.729844
Nuclear repulsion energy	209.228162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3140	14.00
2	A	3081	3065	7.03
3	A	3071	3054	12.72
4	A	3059	3043	15.69
5	A	3039	3022	18.55
6	A	3027	3011	0.78
7	A	2968	2952	17.18
8	A	1641	1632	1.68
9	A	1461	1454	3.50
10	A	1453	1446	7.91
11	A	1422	1415	8.16
12	A	1376	1369	6.00
13	A	1300	1293	3.53
14	A	1282	1275	1.88
15	A	1214	1208	24.66
16	A	1158	1151	16.32
17	A	1068	1062	3.64
18	A	1006	1001	30.91
19	A	986	981	15.60
20	A	954	949	7.15
21	A	914	909	38.26
22	A	838	834	10.51
23	A	683	679	36.79
24	A	575	572	25.78
25	A	430	427	14.32
26	A	311	309	1.41
27	A	294	293	2.64
28	A	267	266	6.65
29	A	245	244	0.30
30	A	104	103	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	3.229	-0.802	0.432
C2	1.221	-0.085	0.431
H3	2.445	-0.592	-1.245
C4	2.354	-0.514	-0.157
H5	0.160	0.264	-1.411
C6	0.003	0.363	-0.327
H7	-0.683	1.858	1.114
H8	-1.391	2.036	-0.517
H9	0.313	2.501	-0.224
C10	-0.476	1.775	0.036
H11	1.152	-0.026	1.523
Cl12	-1.402	-0.851	0.025

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1320	1.8631	1.0928	3.7350	3.5128	4.7794	5.5042	4.4545	4.5306	2.4710	4.6488
C2	2.1320		2.1360	1.3470	2.1536	1.5028	2.8047	3.4954	2.8178	2.5487	1.0965	2.7625
H3	1.8631	2.1360		1.0946	2.4458	2.7779	4.6208	4.7063	3.8928	3.9721	3.1073	4.0596
C4	1.0928	1.3470	1.0946		2.6446	2.5155	4.0581	4.5454	3.6418	3.6457	2.1231	3.7760
H5	3.7350	2.1536	2.4458	2.6446		1.0990	3.1026	2.5188	2.5371	2.1866	3.1108	2.3971
C6	3.5128	1.5028	2.7779	2.5155	1.0990		2.1871	2.1859	2.1629	1.5349	2.2129	1.8904
H7	4.7794	2.8047	4.6208	4.0581	3.1026	2.1871		1.7870	1.7883	1.1011	2.6616	3.0068
H8	5.5042	3.4954	4.7063	4.5454	2.5188	2.1859	1.7870		1.7902	1.1000	3.8577	2.9383
H9	4.4545	2.8178	3.8928	3.6418	2.5371	2.1629	1.7883	1.7902		1.1036	3.1851	3.7741
C10	4.5306	2.5487	3.9721	3.6457	2.1866	1.5349	1.1011	1.1000	1.1036		2.8475	2.7850
H11	2.4710	1.0965	3.1073	2.1231	3.1108	2.2129	2.6616	3.8577	3.1851	2.8475		3.0735
Cl12	4.6488	2.7625	4.0596	3.7760	2.3971	1.8904	3.0068	2.9383	3.7741	2.7850	3.0735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.478	H1	C4	H3	116.804
C2	C4	H3	121.718	C2	C6	H5	110.774
C2	C6	C10	114.072	C2	C6	Cl12	108.460
C4	C2	C6	123.848	C4	C2	H11	120.312
H5	C6	C10	111.153	H5	C6	Cl12	103.422
C6	C2	H11	115.830	C6	C10	H7	111.067
C6	C10	H8	111.041	C6	C10	H9	109.030
H7	C10	H8	108.557	H7	C10	H9	108.414
H8	C10	H9	108.663	C10	C6	Cl12	108.345

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: BLYP/6-31+G**

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	H	0.136
2	C	0.014
3	H	0.128
4	C	-0.382
5	H	0.170
6	C	0.018
7	H	0.163
8	H	0.164
9	H	0.158
10	C	-0.558
11	H	0.125
12	Cl	-0.137

	x	y	z	Total
	1.780	1.628	-0.337	2.435
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	179.818
(<r²>)^1/2	13.410

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)