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	hartrees
Energy at 0K	-614.875120
Energy at 298.15K	-614.882330
Nuclear repulsion energy	209.507479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3119	5.80
2	A	3068	3035	1.29
3	A	3066	3033	3.40
4	A	3057	3024	5.56
5	A	3008	2975	17.33
6	A	2990	2957	2.23
7	A	2945	2912	9.52
8	A	1691	1673	9.60
9	A	1407	1391	6.22
10	A	1392	1377	16.32
11	A	1373	1358	8.11
12	A	1299	1284	0.54
13	A	1262	1248	9.22
14	A	1249	1235	14.70
15	A	1208	1195	0.69
16	A	1139	1127	1.75
17	A	1106	1094	6.19
18	A	1016	1005	4.89
19	A	999	988	14.10
20	A	971	961	3.88
21	A	908	898	44.83
22	A	880	871	14.41
23	A	803	794	10.95
24	A	684	676	16.07
25	A	652	644	14.54
26	A	451	446	2.29
27	A	341	338	0.51
28	A	243	241	1.76
29	A	123	121	2.23
30	A	82	81	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	3.203	-1.318	-0.393
C2	1.381	-0.411	0.171
H3	3.186	0.546	-0.349
C4	2.649	-0.397	-0.210
H5	0.289	0.847	1.498
C6	0.572	0.800	0.431
H7	-1.240	1.790	-0.212
H8	-0.471	0.767	-1.462
C9	-0.686	0.860	-0.389
H10	0.858	-1.366	0.302
H11	1.170	1.702	0.215
Cl12	-1.793	-0.475	0.023

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1123	1.8651	1.0910	4.0931	3.4765	5.4254	4.3570	4.4571	2.4458	3.6913	5.0837
C2	2.1123		2.1084	1.3238	2.1290	1.4787	3.4439	2.7353	2.4899	1.0965	2.1239	3.1783
H3	1.8651	2.1084		1.0942	3.4487	2.7397	4.6001	3.8289	3.8851	3.0819	2.3915	5.0969
C4	1.0910	1.3238	1.0942		3.1668	2.4806	4.4615	3.5569	3.5679	2.0991	2.6022	4.4487
H5	4.0931	2.1290	3.4487	3.1668		1.1047	2.4804	3.0566	2.1239	2.5786	1.7760	2.8738
C6	3.4765	1.4787	2.7397	2.4806	1.1047		2.1631	2.1613	1.5029	2.1881	1.1040	2.7180
H7	5.4254	3.4439	4.6001	4.4615	2.4804	2.1631		1.7890	1.0971	3.8246	2.4495	2.3437
H8	4.3570	2.7353	3.8289	3.5569	3.0566	2.1613	1.7890		1.0981	3.0702	2.5254	2.3449
C9	4.4571	2.4899	3.8851	3.5679	2.1239	1.5029	1.0971	1.0981		2.7957	2.1258	1.7831
H10	2.4458	1.0965	3.0819	2.0991	2.5786	2.1881	3.8246	3.0702	2.7957		3.0851	2.8111
H11	3.6913	2.1239	2.3915	2.6022	1.7760	1.1040	2.4495	2.5254	2.1258	3.0851		3.6825
Cl12	5.0837	3.1783	5.0969	4.4487	2.8738	2.7180	2.3437	2.3449	1.7831	2.8111	3.6825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.727	H1	C4	H3	117.189
C2	C4	H3	121.083	C2	C6	H5	110.159
C2	C6	C9	113.249	C2	C6	H11	109.788
C4	C2	C6	124.447	C4	C2	H10	119.990
H5	C6	C9	108.105	H5	C6	H11	107.041
C6	C2	H10	115.559	C6	C9	H7	111.651
C6	C9	H8	111.441	C6	C9	Cl12	111.328
H7	C9	H8	109.167	H7	C9	Cl12	106.480
H8	C9	Cl12	106.519	C9	C6	H11	108.286

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

using model chemistry: LSDA/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	0.122
2	C	-0.071
3	H	0.111
4	C	-0.300
5	H	0.139
6	C	-0.218
7	H	0.151
8	H	0.148
9	C	-0.196
10	H	0.133
11	H	0.112
12	Cl	-0.133

	x	y	z	Total
	1.067	1.463	-0.243	1.827
CHELPG
AIM
ESP

	x	y	z
x	11.866	0.229	-0.730
y	0.229	8.702	-0.098
z	-0.730	-0.098	6.789

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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