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	hartrees
Energy at 0K	-615.007790
Energy at 298.15K	-615.015366
HF Energy	-615.007790
Nuclear repulsion energy	207.501977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3408	3062	23.08
2	A	3355	3014	3.79
3	A	3350	3010	14.40
4	A	3326	2989	15.65
5	A	3289	2955	31.82
6	A	3246	2917	13.85
7	A	3208	2882	23.92
8	A	1879	1688	4.95
9	A	1635	1469	2.36
10	A	1624	1459	10.78
11	A	1596	1434	3.19
12	A	1504	1351	3.09
13	A	1470	1321	58.38
14	A	1441	1295	5.15
15	A	1383	1242	0.10
16	A	1303	1171	0.20
17	A	1230	1105	2.40
18	A	1155	1038	11.89
19	A	1120	1006	2.51
20	A	1084	974	25.78
21	A	1078	969	31.66
22	A	982	883	18.84
23	A	881	792	1.65
24	A	727	653	15.79
25	A	716	644	44.30
26	A	487	437	2.15
27	A	386	347	0.51
28	A	266	239	1.87
29	A	136	122	2.50
30	A	84	76	0.33

Atom	x (Å)	y (Å)	z (Å)
H1	3.246	-1.280	-0.408
C2	1.439	-0.424	0.210
H3	3.170	0.547	-0.474
C4	2.675	-0.383	-0.247
H5	0.297	0.831	1.509
C6	0.584	0.788	0.463
H7	-1.207	1.773	-0.239
H8	-0.447	0.737	-1.442
C9	-0.676	0.846	-0.394
H10	0.987	-1.378	0.427
H11	1.156	1.688	0.250
Cl12	-1.843	-0.464	0.011

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0922	1.8296	1.0754	4.1025	3.4811	5.4011	4.3329	4.4613	2.4102	3.6890	5.1712
C2	2.0922		2.0990	1.3185	2.1378	1.5051	3.4687	2.7638	2.5408	1.0771	2.1317	3.2890
H3	1.8296	2.0990		1.0771	3.5026	2.7603	4.5507	3.7490	3.8585	3.0463	2.4252	5.1368
C4	1.0754	1.3185	1.0771		3.1961	2.4993	4.4403	3.5260	3.5729	2.0723	2.6159	4.5268
H5	4.1025	2.1378	3.5026	3.1961		1.0862	2.4910	3.0456	2.1377	2.5551	1.7487	2.9158
C6	3.4811	1.5051	2.7603	2.4993	1.0862		2.1611	2.1672	1.5254	2.2033	1.0869	2.7685
H7	5.4011	3.4687	4.5507	4.4403	2.4910	2.1611		1.7602	1.0790	3.8966	2.4138	2.3390
H8	4.3329	2.7638	3.7490	3.5260	3.0456	2.1672	1.7602		1.0789	3.1657	2.5175	2.3457
C9	4.4613	2.5408	3.8585	3.5729	2.1377	1.5254	1.0790	1.0789		2.8959	2.1164	1.8003
H10	2.4102	1.0771	3.0463	2.0723	2.5551	2.2033	3.8966	3.1657	2.8959		3.0754	3.0033
H11	3.6890	2.1317	2.4252	2.6159	1.7487	1.0869	2.4138	2.5175	2.1164	3.0754		3.6986
Cl12	5.1712	3.2890	5.1368	4.5268	2.9158	2.7685	2.3390	2.3457	1.8003	3.0033	3.6986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.522	H1	C4	H3	116.422
C2	C4	H3	122.055	C2	C6	H5	110.131
C2	C6	C9	113.946	C2	C6	H11	109.602
C4	C2	C6	124.412	C4	C2	H10	119.437
H5	C6	C9	108.712	H5	C6	H11	107.163
C6	C2	H10	116.151	C6	C9	H7	110.996
C6	C9	H8	111.496	C6	C9	Cl12	112.441
H7	C9	H8	109.321	H7	C9	Cl12	105.920
H8	C9	Cl12	106.404	C9	C6	H11	107.029

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

using model chemistry: HF/6-31G*

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	0.182
2	C	-0.128
3	H	0.172
4	C	-0.396
5	H	0.196
6	C	-0.358
7	H	0.218
8	H	0.220
9	C	-0.376
10	H	0.207
11	H	0.183
12	Cl	-0.120

	x	y	z	Total
	1.553	1.635	-0.339	2.280
CHELPG	1.607	1.683	-0.373	2.356
AIM	0.220	-0.307	-0.001	0.378
ESP	1.584	1.697	-0.369	2.350

	x	y	z
x	9.827	0.502	-1.228
y	0.502	6.996	-0.185
z	-1.228	-0.185	5.079

<r²>	199.455
(<r²>)^1/2	14.123

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

using model chemistry: HF/6-31G*

States and conformations

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