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	hartrees
Energy at 0K	-615.099238
Energy at 298.15K	-615.106827
HF Energy	-615.099238
Nuclear repulsion energy	207.892679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3360	3046	17.91
2	A	3308	2998	2.74
3	A	3297	2988	12.04
4	A	3277	2970	12.24
5	A	3240	2937	30.64
6	A	3201	2902	11.57
7	A	3167	2870	22.03
8	A	1843	1671	10.38
9	A	1612	1461	3.31
10	A	1600	1450	12.90
11	A	1576	1428	4.63
12	A	1484	1345	3.24
13	A	1446	1311	47.03
14	A	1427	1293	4.78
15	A	1366	1238	0.17
16	A	1286	1165	0.37
17	A	1217	1103	3.15
18	A	1146	1039	11.18
19	A	1109	1005	2.23
20	A	1076	976	47.36
21	A	1070	969	18.88
22	A	975	883	18.44
23	A	872	791	2.05
24	A	724	656	15.42
25	A	711	644	40.77
26	A	488	442	2.38
27	A	383	347	0.53
28	A	266	241	1.82
29	A	136	123	2.36
30	A	87	79	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	3.246	-1.271	-0.409
C2	1.445	-0.426	0.204
H3	3.162	0.556	-0.459
C4	2.676	-0.377	-0.244
H5	0.306	0.821	1.504
C6	0.588	0.780	0.458
H7	-1.205	1.767	-0.223
H8	-0.457	0.744	-1.438
C9	-0.677	0.843	-0.389
H10	1.002	-1.383	0.409
H11	1.160	1.677	0.247
Cl12	-1.847	-0.460	0.011

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0819	1.8297	1.0725	4.0845	3.4677	5.3920	4.3398	4.4568	2.3919	3.6703	5.1750
C2	2.0819		2.0866	1.3114	2.1315	1.5013	3.4662	2.7722	2.5430	1.0736	2.1228	3.2982
H3	1.8297	2.0866		1.0742	3.4758	2.7417	4.5375	3.7538	3.8503	3.0298	2.4003	5.1330
C4	1.0725	1.3114	1.0742		3.1799	2.4888	4.4342	3.5360	3.5718	2.0596	2.6000	4.5318
H5	4.0845	2.1315	3.4758	3.1799		1.0842	2.4821	3.0405	2.1330	2.5571	1.7442	2.9165
C6	3.4677	1.5013	2.7417	2.4888	1.0842		2.1569	2.1653	1.5235	2.2020	1.0847	2.7690
H7	5.3920	3.4662	4.5375	4.4342	2.4821	2.1569		1.7552	1.0764	3.8969	2.4129	2.3298
H8	4.3398	2.7722	3.7538	3.5360	3.0405	2.1653	1.7552		1.0767	3.1720	2.5150	2.3419
C9	4.4568	2.5430	3.8503	3.5718	2.1330	1.5235	1.0764	1.0767		2.8997	2.1152	1.7969
H10	2.3919	1.0736	3.0298	2.0596	2.5571	2.2020	3.8969	3.1720	2.8997		3.0677	3.0208
H11	3.6703	2.1228	2.4003	2.6000	1.7442	1.0847	2.4129	2.5150	2.1152	3.0677		3.6970
Cl12	5.1750	3.2982	5.1330	4.5318	2.9165	2.7690	2.3298	2.3419	1.7969	3.0208	3.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.373	H1	C4	H3	116.938
C2	C4	H3	121.689	C2	C6	H5	110.008
C2	C6	C9	114.428	C2	C6	H11	109.287
C4	C2	C6	124.324	C4	C2	H10	119.096
H5	C6	C9	108.586	H5	C6	H11	107.064
C6	C2	H10	116.580	C6	C9	H7	110.940
C6	C9	H8	111.607	C6	C9	Cl12	112.749
H7	C9	H8	109.207	H7	C9	Cl12	105.596
H8	C9	Cl12	106.453	C9	C6	H11	107.183

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

using model chemistry: HF/Def2TZVPP

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	0.075
2	C	-0.138
3	H	0.055
4	C	-0.155
5	H	0.054
6	C	-0.006
7	H	0.090
8	H	0.082
9	C	0.011
10	H	0.086
11	H	0.053
12	Cl	-0.206

	x	y	z	Total
	1.348	1.616	-0.293	2.124
CHELPG
AIM
ESP

	x	y	z
x	11.244	0.359	-0.845
y	0.359	8.021	-0.124
z	-0.845	-0.124	6.798

<r²>	199.135
(<r²>)^1/2	14.112

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

using model chemistry: HF/Def2TZVPP

States and conformations

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