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	hartrees
Energy at 0K	-616.922281
Energy at 298.15K	-616.929527
HF Energy	-616.922281
Nuclear repulsion energy	206.953346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3107	16.88
2	A	3146	3046	3.30
3	A	3140	3040	9.55
4	A	3123	3024	12.15
5	A	3082	2984	25.27
6	A	3051	2955	8.62
7	A	3013	2918	17.93
8	A	1704	1650	8.13
9	A	1493	1446	2.11
10	A	1478	1431	11.30
11	A	1460	1414	2.43
12	A	1356	1313	3.67
13	A	1326	1284	6.09
14	A	1314	1273	31.65
15	A	1255	1215	0.37
16	A	1177	1140	0.10
17	A	1128	1092	4.12
18	A	1045	1011	15.93
19	A	1024	992	2.55
20	A	994	962	5.42
21	A	955	925	39.67
22	A	896	868	17.27
23	A	812	787	4.30
24	A	665	644	11.50
25	A	657	636	29.95
26	A	444	430	2.24
27	A	346	335	0.45
28	A	238	231	1.77
29	A	119	115	2.16
30	A	77	74	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	3.240	-1.303	-0.409
C2	1.427	-0.421	0.211
H3	3.184	0.541	-0.466
C4	2.675	-0.393	-0.244
H5	0.294	0.845	1.512
C6	0.586	0.798	0.458
H7	-1.221	1.787	-0.229
H8	-0.454	0.749	-1.453
C9	-0.679	0.859	-0.394
H10	0.952	-1.375	0.422
H11	1.169	1.699	0.239
Cl12	-1.836	-0.471	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1097	1.8452	1.0838	4.1210	3.4947	5.4301	4.3528	4.4757	2.4358	3.7039	5.1613
C2	2.1097		2.1145	1.3294	2.1398	1.5017	3.4758	2.7700	2.5371	1.0862	2.1356	3.2693
H3	1.8452	2.1145		1.0858	3.5152	2.7698	4.5846	3.7751	3.8768	3.0726	2.4285	5.1434
C4	1.0838	1.3294	1.0858		3.2073	2.5057	4.4651	3.5436	3.5834	2.0928	2.6223	4.5196
H5	4.1210	2.1398	3.5152	3.2073		1.0944	2.4928	3.0592	2.1401	2.5588	1.7650	2.9190
C6	3.4947	1.5017	2.7698	2.5057	1.0944		2.1715	2.1760	1.5263	2.2041	1.0952	2.7706
H7	5.4301	3.4758	4.5846	4.4651	2.4928	2.1715		1.7790	1.0881	3.8916	2.4377	2.3524
H8	4.3528	2.7700	3.7751	3.5436	3.0592	2.1760	1.7790		1.0879	3.1629	2.5295	2.3548
C9	4.4757	2.5371	3.8768	3.5834	2.1401	1.5263	1.0881	1.0879		2.8833	2.1268	1.8085
H10	2.4358	1.0862	3.0726	2.0928	2.5588	2.2041	3.8916	3.1629	2.8833		3.0868	2.9595
H11	3.7039	2.1356	2.4285	2.6223	1.7650	1.0952	2.4377	2.5295	2.1268	3.0868		3.7138
Cl12	5.1613	3.2693	5.1434	4.5196	2.9190	2.7706	2.3524	2.3548	1.8085	2.9595	3.7138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.575	H1	C4	H3	116.534
C2	C4	H3	121.891	C2	C6	H5	110.033
C2	C6	C9	113.825	C2	C6	H11	109.654
C4	C2	C6	124.405	C4	C2	H10	119.738
H5	C6	C9	108.369	H5	C6	H11	107.430
C6	C2	H10	115.856	C6	C9	H7	111.214
C6	C9	H8	111.584	C6	C9	Cl12	112.085
H7	C9	H8	109.678	H7	C9	Cl12	105.914
H8	C9	Cl12	106.089	C9	C6	H11	107.302

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)

using model chemistry: TPSSh/cc-pVTZ

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	0.099
2	C	-0.089
3	H	0.087
4	C	-0.228
5	H	0.088
6	C	-0.092
7	H	0.107
8	H	0.103
9	C	-0.053
10	H	0.111
11	H	0.065
12	Cl	-0.198

	x	y	z	Total
	1.266	1.522	-0.259	1.996
CHELPG
AIM
ESP

	x	y	z
x	11.649	0.307	-0.813
y	0.307	8.435	-0.136
z	-0.813	-0.136	6.670

<r²>	199.603
(<r²>)^1/2	14.128

All results from a given calculation for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)