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	hartrees
Energy at 0K	-616.830946
Energy at 298.15K	-616.838268
Nuclear repulsion energy	207.738856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3106	15.52
2	A	3169	3043	3.43
3	A	3168	3042	9.78
4	A	3143	3018	10.46
5	A	3106	2982	26.37
6	A	3082	2960	5.79
7	A	3039	2918	16.21
8	A	1728	1659	7.77
9	A	1477	1418	3.36
10	A	1465	1406	14.40
11	A	1447	1389	3.53
12	A	1358	1304	0.41
13	A	1335	1282	7.72
14	A	1325	1272	33.53
15	A	1259	1209	0.05
16	A	1189	1141	0.08
17	A	1139	1093	4.11
18	A	1049	1007	10.93
19	A	1034	992	9.43
20	A	1002	962	5.39
21	A	952	914	45.41
22	A	906	870	16.52
23	A	821	788	6.00
24	A	676	649	27.67
25	A	668	642	16.17
26	A	452	434	2.44
27	A	354	340	0.48
28	A	249	239	1.64
29	A	140	134	1.92
30	A	75	72	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	3.240	-1.293	-0.406
C2	1.421	-0.422	0.198
H3	3.181	0.553	-0.431
C4	2.674	-0.386	-0.235
H5	0.290	0.829	1.508
C6	0.581	0.789	0.454
H7	-1.217	1.784	-0.229
H8	-0.452	0.745	-1.452
C9	-0.677	0.854	-0.393
H10	0.946	-1.380	0.386
H11	1.163	1.692	0.247
Cl12	-1.832	-0.467	0.014

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1057	1.8472	1.0828	4.1076	3.4848	5.4186	4.3448	4.4669	2.4286	3.6951	5.1563
C2	2.1057		2.1079	1.3261	2.1352	1.4952	3.4647	2.7552	2.5255	1.0862	2.1302	3.2589
H3	1.8472	2.1079		1.0852	3.4925	2.7565	4.5713	3.7783	3.8699	3.0659	2.4144	5.1353
C4	1.0828	1.3261	1.0852		3.1938	2.4969	4.4547	3.5394	3.5762	2.0878	2.6144	4.5135
H5	4.1076	2.1352	3.4925	3.1938		1.0946	2.4901	3.0526	2.1331	2.5631	1.7609	2.9008
C6	3.4848	1.4952	2.7565	2.4969	1.0946		2.1655	2.1681	1.5181	2.2004	1.0946	2.7560
H7	5.4186	3.4647	4.5713	4.4547	2.4901	2.1655		1.7770	1.0875	3.8812	2.4288	2.3458
H8	4.3448	2.7552	3.7783	3.5394	3.0526	2.1681	1.7770		1.0878	3.1378	2.5276	2.3502
C9	4.4669	2.5255	3.8699	3.5762	2.1331	1.5181	1.0875	1.0878		2.8689	2.1209	1.8014
H10	2.4286	1.0862	3.0659	2.0878	2.5631	2.2004	3.8812	3.1378	2.8689		3.0833	2.9478
H11	3.6951	2.1302	2.4144	2.6144	1.7609	1.0946	2.4288	2.5276	2.1209	3.0833		3.6999
Cl12	5.1563	3.2589	5.1353	4.5135	2.9008	2.7560	2.3458	2.3502	1.8014	2.9478	3.6999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.556	H1	C4	H3	116.868
C2	C4	H3	121.575	C2	C6	H5	110.111
C2	C6	C9	113.877	C2	C6	H11	109.705
C4	C2	C6	124.402	C4	C2	H10	119.551
H5	C6	C9	108.370	H5	C6	H11	107.102
C6	C2	H10	116.047	C6	C9	H7	111.352
C6	C9	H8	111.539	C6	C9	Cl12	111.963
H7	C9	H8	109.558	H7	C9	Cl12	105.928
H8	C9	Cl12	106.224	C9	C6	H11	107.424

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

using model chemistry: B1B95/6-311G**

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	0.124
2	C	-0.132
3	H	0.113
4	C	-0.221
5	H	0.167
6	C	-0.273
7	H	0.188
8	H	0.189
9	C	-0.321
10	H	0.140
11	H	0.138
12	Cl	-0.113

	x	y	z	Total
	1.418	1.528	-0.275	2.103
CHELPG
AIM
ESP

	x	y	z
x	10.871	0.496	-0.943
y	0.496	7.817	-0.188
z	-0.943	-0.188	5.843

<r²>	198.380
(<r²>)^1/2	14.085

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

using model chemistry: B1B95/6-311G**

States and conformations

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