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	hartrees
Energy at 0K	-615.073036
Energy at 298.15K	-615.080629
Nuclear repulsion energy	207.378172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3360	3053	21.11
2	A	3311	3008	14.59
3	A	3307	3004	3.44
4	A	3275	2975	13.36
5	A	3250	2953	32.02
6	A	3209	2916	13.02
7	A	3171	2881	23.62
8	A	1850	1681	7.75
9	A	1608	1461	2.72
10	A	1597	1451	13.36
11	A	1572	1428	4.69
12	A	1486	1350	1.64
13	A	1452	1319	57.08
14	A	1425	1295	5.50
15	A	1368	1243	0.11
16	A	1289	1171	0.27
17	A	1218	1107	2.39
18	A	1145	1040	13.49
19	A	1112	1010	2.42
20	A	1075	977	31.03
21	A	1070	972	33.04
22	A	974	884	19.09
23	A	874	794	2.15
24	A	724	658	16.12
25	A	707	642	48.48
26	A	485	441	2.53
27	A	383	348	0.61
28	A	266	242	1.88
29	A	135	123	2.20
30	A	86	78	0.37

Atom	x (Å)	y (Å)	z (Å)
H1	3.253	-1.275	-0.408
C2	1.442	-0.427	0.202
H3	3.176	0.556	-0.452
C4	2.682	-0.379	-0.242
H5	0.294	0.812	1.509
C6	0.584	0.782	0.462
H7	-1.203	1.774	-0.237
H8	-0.447	0.732	-1.443
C9	-0.673	0.847	-0.395
H10	0.989	-1.385	0.401
H11	1.156	1.684	0.260
Cl12	-1.849	-0.461	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0906	1.8332	1.0759	4.0968	3.4797	5.4016	4.3344	4.4627	2.4065	3.6874	5.1828
C2	2.0906		2.0979	1.3177	2.1354	1.5047	3.4686	2.7602	2.5403	1.0779	2.1310	3.2961
H3	1.8332	2.0979		1.0779	3.4951	2.7575	4.5505	3.7608	3.8608	3.0458	2.4204	5.1476
C4	1.0759	1.3177	1.0779		3.1910	2.4982	4.4411	3.5307	3.5749	2.0714	2.6138	4.5381
H5	4.0968	2.1354	3.4951	3.1910		1.0864	2.4933	3.0452	2.1357	2.5562	1.7507	2.9074
C6	3.4797	1.5047	2.7575	2.4982	1.0864		2.1607	2.1678	1.5234	2.2048	1.0873	2.7690
H7	5.4016	3.4686	4.5505	4.4411	2.4933	2.1607		1.7641	1.0788	3.8971	2.4129	2.3393
H8	4.3344	2.7602	3.7608	3.5307	3.0452	2.1678	1.7641		1.0790	3.1534	2.5257	2.3462
C9	4.4627	2.5403	3.8608	3.5749	2.1357	1.5234	1.0788	1.0790		2.8944	2.1155	1.8052
H10	2.4065	1.0779	3.0458	2.0714	2.5562	2.2048	3.8971	3.1534	2.8944		3.0765	3.0094
H11	3.6874	2.1310	2.4204	2.6138	1.7507	1.0873	2.4129	2.5257	2.1155	3.0765		3.7003
Cl12	5.1828	3.2961	5.1476	4.5381	2.9074	2.7690	2.3393	2.3462	1.8052	3.0094	3.7003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.383	H1	C4	H3	116.672
C2	C4	H3	121.944	C2	C6	H5	109.945
C2	C6	C9	114.046	C2	C6	H11	109.544
C4	C2	C6	124.397	C4	C2	H10	119.351
H5	C6	C9	108.683	H5	C6	H11	107.299
C6	C2	H10	116.252	C6	C9	H7	111.117
C6	C9	H8	111.683	C6	C9	Cl12	112.312
H7	C9	H8	109.679	H7	C9	Cl12	105.634
H8	C9	Cl12	106.124	C9	C6	H11	107.077

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

using model chemistry: HF/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	0.113
2	C	-0.164
3	H	0.099
4	C	-0.181
5	H	0.131
6	C	-0.173
7	H	0.151
8	H	0.152
9	C	-0.190
10	H	0.126
11	H	0.106
12	Cl	-0.169

	x	y	z	Total
	1.621	1.684	-0.326	2.360
CHELPG
AIM
ESP

	x	y	z
x	10.529	0.621	-1.076
y	0.621	7.383	-0.218
z	-1.076	-0.218	5.651

<r²>	200.182
(<r²>)^1/2	14.149

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

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

States and conformations

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