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	hartrees
Energy at 0K	-616.720932
Energy at 298.15K	-616.728197
Nuclear repulsion energy	207.180160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3112	12.97
2	A	3171	3048	3.17
3	A	3160	3038	7.10
4	A	3148	3027	8.98
5	A	3097	2977	23.52
6	A	3078	2960	4.59
7	A	3033	2916	15.14
8	A	1725	1658	5.92
9	A	1475	1418	2.16
10	A	1464	1407	12.18
11	A	1445	1390	2.73
12	A	1352	1300	2.31
13	A	1323	1272	18.01
14	A	1309	1259	21.24
15	A	1256	1207	0.30
16	A	1179	1133	0.07
17	A	1131	1087	4.78
18	A	1045	1005	10.64
19	A	1031	991	4.85
20	A	998	960	4.78
21	A	952	915	34.75
22	A	900	865	16.58
23	A	818	786	5.07
24	A	681	655	24.97
25	A	668	643	10.90
26	A	452	434	2.16
27	A	352	338	0.35
28	A	244	235	1.71
29	A	121	117	2.26
30	A	76	73	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.254	-1.296	-0.403
C2	1.429	-0.420	0.199
H3	3.197	0.550	-0.437
C4	2.684	-0.388	-0.236
H5	0.296	0.839	1.511
C6	0.584	0.792	0.453
H7	-1.224	1.785	-0.227
H8	-0.461	0.746	-1.456
C9	-0.683	0.851	-0.392
H10	0.950	-1.378	0.391
H11	1.162	1.700	0.237
Cl12	-1.839	-0.468	0.014

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1117	1.8478	1.0854	4.1195	3.4953	5.4380	4.3682	4.4846	2.4379	3.7098	5.1759
C2	2.1117		2.1145	1.3287	2.1424	1.4985	3.4757	2.7697	2.5352	1.0886	2.1368	3.2732
H3	1.8478	2.1145		1.0875	3.5065	2.7706	4.5945	3.8021	3.8919	3.0747	2.4327	5.1571
C4	1.0854	1.3287	1.0875		3.2031	2.5049	4.4712	3.5592	3.5915	2.0934	2.6265	4.5305
H5	4.1195	2.1424	3.5065	3.2031		1.0978	2.4951	3.0630	2.1402	2.5686	1.7647	2.9163
C6	3.4953	1.4985	2.7706	2.5049	1.0978		2.1721	2.1764	1.5244	2.2013	1.0978	2.7657
H7	5.4380	3.4757	4.5945	4.4712	2.4951	2.1721		1.7800	1.0913	3.8877	2.4317	2.3480
H8	4.3682	2.7697	3.8021	3.5592	3.0630	2.1764	1.7800		1.0914	3.1492	2.5312	2.3522
C9	4.4846	2.5352	3.8919	3.5915	2.1402	1.5244	1.0913	1.0914		2.8728	2.1258	1.8004
H10	2.4379	1.0886	3.0747	2.0934	2.5686	2.2013	3.8877	3.1492	2.8728		3.0893	2.9576
H11	3.7098	2.1368	2.4327	2.6265	1.7647	1.0978	2.4317	2.5312	2.1258	3.0893		3.7083
Cl12	5.1759	3.2732	5.1571	4.5305	2.9163	2.7657	2.3480	2.3522	1.8004	2.9576	3.7083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.700	H1	C4	H3	116.504
C2	C4	H3	121.794	C2	C6	H5	110.257
C2	C6	C9	113.996	C2	C6	H11	109.811
C4	C2	C6	124.634	C4	C2	H10	119.661
H5	C6	C9	108.313	H5	C6	H11	106.980
C6	C2	H10	115.705	C6	C9	H7	111.206
C6	C9	H8	111.542	C6	C9	Cl12	112.312
H7	C9	H8	109.279	H7	C9	Cl12	105.963
H8	C9	Cl12	106.261	C9	C6	H11	107.206

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.142
2	C	0.002
3	H	0.130
4	C	-0.365
5	H	0.155
6	C	-0.289
7	H	0.174
8	H	0.178
9	C	-0.233
10	H	0.141
11	H	0.138
12	Cl	-0.174

	x	y	z	Total
	1.291	1.474	-0.265	1.977
CHELPG
AIM
ESP

	x	y	z
x	10.768	0.260	-0.930
y	0.260	7.776	-0.097
z	-0.930	-0.097	5.927

<r²>	199.085
(<r²>)^1/2	14.110

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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