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	hartrees
Energy at 0K	-616.761860
Energy at 298.15K	-616.769233
HF Energy	-616.761860
Nuclear repulsion energy	206.791295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3112	14.43
2	A	3192	3041	5.46
3	A	3192	3041	5.38
4	A	3171	3021	11.51
5	A	3125	2977	25.13
6	A	3105	2958	5.45
7	A	3057	2912	18.08
8	A	1747	1664	10.11
9	A	1501	1430	5.27
10	A	1485	1415	15.95
11	A	1465	1396	3.58
12	A	1373	1308	1.16
13	A	1354	1290	38.75
14	A	1336	1273	5.53
15	A	1280	1219	0.23
16	A	1204	1147	0.03
17	A	1146	1092	3.81
18	A	1060	1010	12.25
19	A	1043	994	11.18
20	A	1013	965	5.13
21	A	972	926	55.99
22	A	917	873	17.03
23	A	831	791	5.10
24	A	690	657	27.33
25	A	676	644	16.64
26	A	462	440	2.01
27	A	364	347	0.46
28	A	256	243	1.83
29	A	126	120	2.15
30	A	82	78	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	3.261	-1.291	-0.415
C2	1.438	-0.427	0.209
H3	3.189	0.560	-0.453
C4	2.690	-0.384	-0.243
H5	0.300	0.835	1.518
C6	0.588	0.787	0.461
H7	-1.205	1.787	-0.241
H8	-0.441	0.735	-1.454
C9	-0.676	0.846	-0.395
H10	0.975	-1.391	0.409
H11	1.169	1.693	0.244
Cl12	-1.852	-0.463	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1114	1.8527	1.0855	4.1260	3.4969	5.4270	4.3459	4.4794	2.4320	3.7031	5.1971
C2	2.1114		2.1153	1.3314	2.1451	1.5031	3.4774	2.7652	2.5404	1.0882	2.1366	3.2965
H3	1.8527	2.1153		1.0878	3.5077	2.7656	4.5672	3.7694	3.8756	3.0737	2.4183	5.1644
C4	1.0855	1.3314	1.0878		3.2093	2.5068	4.4595	3.5386	3.5868	2.0929	2.6198	4.5499
H5	4.1260	2.1451	3.5077	3.2093		1.0967	2.5032	3.0645	2.1469	2.5764	1.7643	2.9295
C6	3.4969	1.5031	2.7656	2.5068	1.0967		2.1702	2.1746	1.5274	2.2124	1.0974	2.7782
H7	5.4270	3.4774	4.5672	4.4595	2.5032	2.1702		1.7785	1.0906	3.9085	2.4253	2.3548
H8	4.3459	2.7652	3.7694	3.5386	3.0645	2.1746	1.7785		1.0910	3.1617	2.5286	2.3613
C9	4.4794	2.5404	3.8756	3.5868	2.1469	1.5274	1.0906	1.0910		2.8941	2.1279	1.8062
H10	2.4320	1.0882	3.0737	2.0929	2.5764	2.2124	3.9085	3.1617	2.8941		3.0938	3.0019
H11	3.7031	2.1366	2.4183	2.6198	1.7643	1.0974	2.4253	2.5286	2.1279	3.0938		3.7184
Cl12	5.1971	3.2965	5.1644	4.5499	2.9295	2.7782	2.3548	2.3613	1.8062	3.0019	3.7184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.422	H1	C4	H3	116.960
C2	C4	H3	121.618	C2	C6	H5	110.221
C2	C6	C9	113.916	C2	C6	H11	109.510
C4	C2	C6	124.242	C4	C2	H10	119.423
H5	C6	C9	108.687	H5	C6	H11	107.055
C6	C2	H10	116.334	C6	C9	H7	110.881
C6	C9	H8	111.209	C6	C9	Cl12	112.628
H7	C9	H8	109.221	H7	C9	Cl12	106.109
H8	C9	Cl12	106.556	C9	C6	H11	107.189

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

using model chemistry: wB97X-D/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	0.156
2	C	0.082
3	H	0.144
4	C	-0.473
5	H	0.187
6	C	-0.323
7	H	0.202
8	H	0.210
9	C	-0.478
10	H	0.167
11	H	0.161
12	Cl	-0.033

	x	y	z	Total
	1.367	1.621	-0.298	2.141
CHELPG
AIM
ESP

	x	y	z
x	11.346	0.357	-0.802
y	0.357	8.120	-0.079
z	-0.802	-0.079	7.001

<r²>	200.464
(<r²>)^1/2	14.159

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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