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	hartrees
Energy at 0K	-616.826033
Energy at 298.15K	-616.833297
Nuclear repulsion energy	205.988147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3108	17.22
2	A	3167	3043	3.97
3	A	3165	3041	10.55
4	A	3147	3024	10.54
5	A	3101	2980	24.71
6	A	3073	2952	8.59
7	A	3031	2913	17.62
8	A	1730	1662	4.88
9	A	1497	1439	1.91
10	A	1485	1427	10.49
11	A	1464	1407	2.36
12	A	1368	1314	3.15
13	A	1338	1285	33.87
14	A	1322	1270	13.39
15	A	1267	1217	0.35
16	A	1189	1143	0.02
17	A	1136	1091	3.87
18	A	1044	1003	10.95
19	A	1031	990	4.69
20	A	1001	961	5.25
21	A	950	913	35.53
22	A	904	868	17.32
23	A	819	787	3.88
24	A	668	642	10.33
25	A	655	630	32.69
26	A	455	437	2.36
27	A	357	343	0.46
28	A	247	237	1.90
29	A	122	117	2.41
30	A	78	75	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	3.264	-1.303	-0.405
C2	1.440	-0.424	0.206
H3	3.204	0.544	-0.456
C4	2.695	-0.393	-0.242
H5	0.307	0.846	1.515
C6	0.593	0.794	0.457
H7	-1.217	1.795	-0.223
H8	-0.456	0.758	-1.454
C9	-0.678	0.862	-0.391
H10	0.965	-1.383	0.410
H11	1.173	1.700	0.237
Cl12	-1.855	-0.470	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1150	1.8488	1.0858	4.1296	3.5034	5.4506	4.3804	4.4969	2.4399	3.7154	5.2029
C2	2.1150		2.1184	1.3326	2.1477	1.5045	3.4879	2.7834	2.5481	1.0888	2.1413	3.3008
H3	1.8488	2.1184		1.0879	3.5174	2.7770	4.6003	3.7999	3.8950	3.0777	2.4376	5.1809
C4	1.0858	1.3326	1.0879		3.2133	2.5126	4.4821	3.5672	3.6014	2.0961	2.6319	4.5575
H5	4.1296	2.1477	3.5174	3.2133		1.0978	2.4981	3.0671	2.1454	2.5737	1.7646	2.9438
C6	3.5034	1.5045	2.7770	2.5126	1.0978		2.1771	2.1805	1.5292	2.2088	1.0981	2.7912
H7	5.4506	3.4879	4.6003	4.4821	2.4981	2.1771		1.7808	1.0909	3.9066	2.4355	2.3654
H8	4.3804	2.7834	3.7999	3.5672	3.0671	2.1805	1.7808		1.0908	3.1749	2.5305	2.3697
C9	4.4969	2.5481	3.8950	3.6014	2.1454	1.5292	1.0909	1.0908		2.8948	2.1266	1.8232
H10	2.4399	1.0888	3.0777	2.0961	2.5737	2.2088	3.9066	3.1749	2.8948		3.0948	2.9911
H11	3.7154	2.1413	2.4376	2.6319	1.7646	1.0981	2.4355	2.5305	2.1266	3.0948		3.7326
Cl12	5.2029	3.3008	5.1809	4.5575	2.9438	2.7912	2.3654	2.3697	1.8232	2.9911	3.7326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.654	H1	C4	H3	116.541
C2	C4	H3	121.804	C2	C6	H5	110.264
C2	C6	C9	114.266	C2	C6	H11	109.737
C4	C2	C6	124.547	C4	C2	H10	119.573
H5	C6	C9	108.388	H5	C6	H11	106.948
C6	C2	H10	115.880	C6	C9	H7	111.284
C6	C9	H8	111.565	C6	C9	Cl12	112.438
H7	C9	H8	109.413	H7	C9	Cl12	105.768
H8	C9	Cl12	106.077	C9	C6	H11	106.936

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

using model chemistry: B3LYP/6-31G**

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	0.103
2	C	-0.019
3	H	0.093
4	C	-0.242
5	H	0.131
6	C	-0.219
7	H	0.154
8	H	0.160
9	C	-0.275
10	H	0.109
11	H	0.111
12	Cl	-0.104

	x	y	z	Total
	1.388	1.527	-0.281	2.083
CHELPG
AIM
ESP

	x	y	z
x	10.294	0.393	-1.100
y	0.393	7.422	-0.149
z	-1.100	-0.149	5.285

<r²>	201.455
(<r²>)^1/2	14.193

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

using model chemistry: B3LYP/6-31G**

States and conformations

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