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	hartrees
Energy at 0K	-616.811482
Energy at 298.15K	-616.818784
Nuclear repulsion energy	207.007188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3127	11.01
2	A	3188	3055	3.08
3	A	3180	3047	7.39
4	A	3162	3030	7.99
5	A	3114	2984	25.50
6	A	3100	2971	3.13
7	A	3053	2925	15.20
8	A	1742	1669	6.75
9	A	1464	1402	2.66
10	A	1451	1391	12.68
11	A	1432	1372	3.52
12	A	1355	1299	1.17
13	A	1319	1264	19.09
14	A	1302	1248	19.60
15	A	1257	1205	0.23
16	A	1180	1131	0.19
17	A	1137	1090	5.95
18	A	1045	1001	6.84
19	A	1035	992	12.22
20	A	1002	960	4.13
21	A	949	910	35.61
22	A	905	868	15.14
23	A	823	789	6.26
24	A	685	656	25.79
25	A	669	641	12.37
26	A	457	438	2.27
27	A	354	339	0.40
28	A	248	238	1.82
29	A	124	119	2.27
30	A	79	75	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.252	-1.308	-0.398
C2	1.424	-0.419	0.195
H3	3.204	0.554	-0.426
C4	2.686	-0.390	-0.232
H5	0.299	0.842	1.512
C6	0.583	0.794	0.448
H7	-1.230	1.792	-0.216
H8	-0.468	0.758	-1.460
C9	-0.685	0.856	-0.389
H10	0.940	-1.383	0.378
H11	1.166	1.705	0.229
Cl12	-1.836	-0.471	0.015

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1170	1.8625	1.0912	4.1214	3.5007	5.4527	4.3858	4.4923	2.4397	3.7178	5.1730
C2	2.1170		2.1213	1.3327	2.1425	1.4976	3.4789	2.7759	2.5327	1.0944	2.1397	3.2659
H3	1.8625	2.1213		1.0935	3.5040	2.7731	4.6089	3.8203	3.9008	3.0862	2.4311	5.1624
C4	1.0912	1.3327	1.0935		3.2024	2.5072	4.4833	3.5745	3.5974	2.0998	2.6290	4.5302
H5	4.1214	2.1425	3.5040	3.2024		1.1030	2.4959	3.0712	2.1411	2.5782	1.7724	2.9202
C6	3.5007	1.4976	2.7731	2.5072	1.1030		2.1737	2.1786	1.5205	2.2075	1.1026	2.7646
H7	5.4527	3.4789	4.6089	4.4833	2.4959	2.1737		1.7882	1.0968	3.8914	2.4386	2.3537
H8	4.3858	2.7759	3.8203	3.5745	3.0712	2.1786	1.7882		1.0973	3.1540	2.5336	2.3578
C9	4.4923	2.5327	3.9008	3.5974	2.1411	1.5205	1.0968	1.0973		2.8711	2.1276	1.8029
H10	2.4397	1.0944	3.0862	2.0998	2.5782	2.2075	3.8914	3.1540	2.8711		3.0998	2.9449
H11	3.7178	2.1397	2.4311	2.6290	1.7724	1.1026	2.4386	2.5336	2.1276	3.0998		3.7137
Cl12	5.1730	3.2659	5.1624	4.5302	2.9202	2.7646	2.3537	2.3578	1.8029	2.9449	3.7137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.395	H1	C4	H3	116.980
C2	C4	H3	121.625	C2	C6	H5	110.019
C2	C6	C9	114.107	C2	C6	H11	109.818
C4	C2	C6	124.610	C4	C2	H10	119.473
H5	C6	C9	108.347	H5	C6	H11	106.944
C6	C2	H10	115.916	C6	C9	H7	111.271
C6	C9	H8	111.638	C6	C9	Cl12	112.299
H7	C9	H8	109.180	H7	C9	Cl12	105.945
H8	C9	Cl12	106.216	C9	C6	H11	107.330

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.046
2	C	-0.115
3	H	0.034
4	C	-0.029
5	H	0.067
6	C	-0.019
7	H	0.089
8	H	0.095
9	C	-0.093
10	H	0.031
11	H	0.041
12	Cl	-0.147

	x	y	z	Total
	1.213	1.476	-0.256	1.928
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	199.329
(<r²>)^1/2	14.118

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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