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	hartrees
Energy at 0K	-616.879783
Energy at 298.15K	-616.887050
Nuclear repulsion energy	206.073930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3102	21.68
2	A	3153	3047	12.76
3	A	3147	3041	4.94
4	A	3125	3020	15.33
5	A	3095	2990	28.42
6	A	3055	2952	10.91
7	A	3021	2919	20.30
8	A	1716	1658	7.14
9	A	1497	1446	3.31
10	A	1486	1436	14.31
11	A	1465	1415	3.90
12	A	1373	1326	1.69
13	A	1346	1301	38.04
14	A	1330	1285	8.25
15	A	1275	1232	0.16
16	A	1199	1158	0.24
17	A	1139	1101	2.66
18	A	1043	1008	9.84
19	A	1031	996	11.52
20	A	1002	968	5.49
21	A	944	912	47.17
22	A	906	875	18.96
23	A	820	793	4.34
24	A	667	644	13.91
25	A	647	625	35.82
26	A	455	439	2.38
27	A	357	345	0.63
28	A	247	239	1.88
29	A	122	118	2.05
30	A	76	74	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	3.267	-1.296	-0.408
C2	1.443	-0.425	0.202
H3	3.205	0.549	-0.450
C4	2.696	-0.389	-0.241
H5	0.300	0.827	1.515
C6	0.592	0.786	0.459
H7	-1.208	1.792	-0.230
H8	-0.451	0.748	-1.454
C9	-0.671	0.859	-0.394
H10	0.975	-1.387	0.401
H11	1.170	1.696	0.256
Cl12	-1.860	-0.466	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1112	1.8462	1.0849	4.1240	3.4993	5.4399	4.3695	4.4895	2.4325	3.7132	5.2108
C2	2.1112		2.1163	1.3294	2.1444	1.5029	3.4831	2.7760	2.5449	1.0879	2.1393	3.3089
H3	1.8462	2.1163		1.0872	3.5180	2.7771	4.5901	3.7965	3.8893	3.0733	2.4401	5.1863
C4	1.0849	1.3294	1.0872		3.2095	2.5097	4.4717	3.5588	3.5944	2.0906	2.6306	4.5636
H5	4.1240	2.1444	3.5180	3.2095		1.0963	2.5005	3.0640	2.1426	2.5689	1.7600	2.9325
C6	3.4993	1.5029	2.7771	2.5097	1.0963		2.1739	2.1793	1.5260	2.2075	1.0970	2.7891
H7	5.4399	3.4831	4.5901	4.4717	2.5005	2.1739		1.7782	1.0885	3.9073	2.4293	2.3624
H8	4.3695	2.7760	3.7965	3.5588	3.0640	2.1793	1.7782		1.0886	3.1668	2.5398	2.3680
C9	4.4895	2.5449	3.8893	3.5944	2.1426	1.5260	1.0885	1.0886		2.8958	2.1246	1.8257
H10	2.4325	1.0879	3.0733	2.0906	2.5689	2.2075	3.9073	3.1668	2.8958		3.0924	3.0059
H11	3.7132	2.1393	2.4401	2.6306	1.7600	1.0970	2.4293	2.5398	2.1246	3.0924		3.7303
Cl12	5.2108	3.3089	5.1863	4.5636	2.9325	2.7891	2.3624	2.3680	1.8257	3.0059	3.7303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.634	H1	C4	H3	116.417
C2	C4	H3	121.948	C2	C6	H5	110.199
C2	C6	C9	114.318	C2	C6	H11	109.753
C4	C2	C6	124.659	C4	C2	H10	119.398
H5	C6	C9	108.474	H5	C6	H11	106.732
C6	C2	H10	115.943	C6	C9	H7	111.397
C6	C9	H8	111.832	C6	C9	Cl12	112.331
H7	C9	H8	109.529	H7	C9	Cl12	105.510
H8	C9	Cl12	105.910	C9	C6	H11	107.051

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

using model chemistry: B3LYP/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	ESP
1	H	0.208	0.192
2	C	-0.141	-0.104
3	H	0.198	0.191
4	C	-0.422	-0.478
5	H	0.238	0.043
6	C	-0.453	0.078
7	H	0.259	0.120
8	H	0.261	0.137
9	C	-0.464	-0.169
10	H	0.215	0.138
11	H	0.218	0.048
12	Cl	-0.115	-0.197

	x	y	z	Total
	1.522	1.555	-0.275	2.193
CHELPG
AIM
ESP	1.556	1.623	-0.308	2.270

	x	y	z
x	10.915	0.550	-0.994
y	0.550	7.793	-0.199
z	-0.994	-0.199	5.781

<r²>	202.170
(<r²>)^1/2	14.219

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

using model chemistry: B3LYP/6-311G*

States and conformations

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