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	hartrees
Energy at 0K	-616.613036
Energy at 298.15K	-616.620363
HF Energy	-616.330766
Nuclear repulsion energy	207.428696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3112	12.79
2	A	3178	3049	2.67
3	A	3166	3037	8.08
4	A	3154	3026	9.01
5	A	3107	2981	24.03
6	A	3083	2958	6.21
7	A	3042	2919	16.26
8	A	1706	1637	7.30
9	A	1499	1438	2.98
10	A	1485	1425	12.28
11	A	1466	1407	3.04
12	A	1369	1313	2.21
13	A	1336	1282	22.13
14	A	1326	1272	13.77
15	A	1268	1217	0.29
16	A	1193	1145	0.06
17	A	1140	1094	3.58
18	A	1048	1005	11.79
19	A	1037	995	7.10
20	A	1007	966	4.44
21	A	959	920	41.08
22	A	911	874	15.58
23	A	825	791	3.98
24	A	674	646	13.95
25	A	671	644	24.29
26	A	458	439	1.91
27	A	358	343	0.42
28	A	249	238	1.65
29	A	125	120	2.09
30	A	78	75	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.226	-1.303	-0.406
C2	1.417	-0.421	0.208
H3	3.173	0.538	-0.455
C4	2.667	-0.394	-0.241
H5	0.294	0.848	1.507
C6	0.584	0.798	0.456
H7	-1.219	1.785	-0.225
H8	-0.453	0.755	-1.450
C9	-0.675	0.862	-0.394
H10	0.942	-1.373	0.412
H11	1.168	1.696	0.237
Cl12	-1.829	-0.472	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1049	1.8422	1.0800	4.1096	3.4843	5.4164	4.3432	4.4620	2.4278	3.6935	5.1401
C2	2.1049		2.1082	1.3285	2.1353	1.4969	3.4646	2.7618	2.5263	1.0830	2.1311	3.2515
H3	1.8422	2.1082		1.0823	3.4986	2.7573	4.5724	3.7665	3.8624	3.0629	2.4167	5.1242
C4	1.0800	1.3285	1.0823		3.1986	2.4990	4.4557	3.5374	3.5732	2.0878	2.6156	4.5030
H5	4.1096	2.1353	3.4986	3.1986		1.0919	2.4838	3.0521	2.1337	2.5593	1.7597	2.9123
C6	3.4843	1.4969	2.7573	2.4990	1.0919		2.1658	2.1706	1.5202	2.2003	1.0929	2.7624
H7	5.4164	3.4646	4.5724	4.4557	2.4838	2.1658		1.7754	1.0849	3.8790	2.4338	2.3497
H8	4.3432	2.7618	3.7665	3.5374	3.0521	2.1706	1.7754		1.0853	3.1526	2.5222	2.3533
C9	4.4620	2.5263	3.8624	3.5732	2.1337	1.5202	1.0849	1.0853		2.8733	2.1189	1.8098
H10	2.4278	1.0830	3.0629	2.0878	2.5593	2.2003	3.8790	3.1526	2.8733		3.0813	2.9403
H11	3.6935	2.1311	2.4167	2.6156	1.7597	1.0929	2.4338	2.5222	2.1189	3.0813		3.7053
Cl12	5.1401	3.2515	5.1242	4.5030	2.9123	2.7624	2.3497	2.3533	1.8098	2.9403	3.7053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.501	H1	C4	H3	116.857
C2	C4	H3	121.642	C2	C6	H5	110.159
C2	C6	C9	113.722	C2	C6	H11	109.767
C4	C2	C6	124.273	C4	C2	H10	119.599
H5	C6	C9	108.426	H5	C6	H11	107.300
C6	C2	H10	116.128	C6	C9	H7	111.386
C6	C9	H8	111.753	C6	C9	Cl12	111.809
H7	C9	H8	109.779	H7	C9	Cl12	105.787
H8	C9	Cl12	106.027	C9	C6	H11	107.232

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

using model chemistry: B2PLYP/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	0.130
2	C	-0.100
3	H	0.120
4	C	-0.313
5	H	0.113
6	C	-0.161
7	H	0.133
8	H	0.128
9	C	-0.099
10	H	0.149
11	H	0.102
12	Cl	-0.202

	x	y	z
x	11.347	0.332	-0.825
y	0.332	8.303	-0.151
z	-0.825	-0.151	6.622

<r²>	198.858
(<r²>)^1/2	14.102

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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