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	hartrees
Energy at 0K	-41.707921
Energy at 298.15K	-41.715105
Nuclear repulsion energy	89.185895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3110	29.12
2	A	3169	3060	4.42
3	A	3165	3057	22.46
4	A	3137	3030	14.63
5	A	3100	2994	45.93
6	A	3080	2975	10.84
7	A	3037	2933	27.60
8	A	1715	1656	7.75
9	A	1482	1431	1.29
10	A	1471	1421	16.22
11	A	1442	1392	3.99
12	A	1350	1304	2.18
13	A	1321	1275	38.49
14	A	1300	1255	16.21
15	A	1253	1210	0.59
16	A	1165	1125	0.04
17	A	1125	1087	4.08
18	A	1039	1004	26.51
19	A	1018	983	6.74
20	A	986	952	6.94
21	A	938	905	69.06
22	A	882	852	17.52
23	A	809	781	6.18
24	A	657	634	15.67
25	A	648	626	33.98
26	A	446	431	2.79
27	A	347	335	0.54
28	A	242	234	2.24
29	A	120	116	2.37
30	A	81	78	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.078	-1.127	-0.403
C2	1.137	-0.440	0.199
H3	2.843	0.728	-0.398
C4	2.419	-0.268	-0.226
H5	-0.124	0.720	1.530
C6	0.179	0.711	0.467
H7	-1.726	1.560	-0.226
H8	-0.872	0.577	-1.467
C9	-1.102	0.672	-0.397
H10	0.748	-1.451	0.362
H11	0.685	1.673	0.260
Cl12	-2.166	-0.769	0.024

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1454	1.8698	1.0967	4.1708	3.5406	5.5072	4.4310	4.5498	2.4732	3.7421	5.2736
C2	2.1454		2.1531	1.3622	2.1689	1.5209	3.5182	2.8010	2.5691	1.0957	2.1613	3.3240
H3	1.8698	2.1531		1.0964	3.5387	2.8013	4.6480	3.8692	3.9454	3.1177	2.4467	5.2460
C4	1.0967	1.3622	1.0964		3.2441	2.5408	4.5306	3.6176	3.6480	2.1303	2.6478	4.6197
H5	4.1708	2.1689	3.5387	3.2441		1.1056	2.5216	3.0926	2.1609	2.6155	1.7813	2.9427
C6	3.5406	1.5209	2.8013	2.5408	1.1056		2.1981	2.2053	1.5449	2.2389	1.1056	2.8089
H7	5.5072	3.5182	4.6480	4.5306	2.5216	2.1981		1.7993	1.0993	3.9422	2.4619	2.3840
H8	4.4310	2.8010	3.8692	3.6176	3.0926	2.2053	1.7993		1.0993	3.1757	2.5707	2.3897
C9	4.5498	2.5691	3.9454	3.6480	2.1609	1.5449	1.0993	1.0993		2.9165	2.1501	1.8405
H10	2.4732	1.0957	3.1177	2.1303	2.6155	2.2389	3.9422	3.1757	2.9165		3.1266	3.0126
H11	3.7421	2.1613	2.4467	2.6478	1.7813	1.1056	2.4619	2.5707	2.1501	3.1266		3.7613
Cl12	5.2736	3.3240	5.2460	4.6197	2.9427	2.8089	2.3840	2.3897	1.8405	3.0126	3.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.127	H1	C4	H3	116.980
C2	C4	H3	121.892	C2	C6	H5	110.332
C2	C6	C9	113.852	C2	C6	H11	109.733
C4	C2	C6	123.501	C4	C2	H10	119.772
H5	C6	C9	108.084	H5	C6	H11	107.328
C6	C2	H10	116.727	C6	C9	H7	111.343
C6	C9	H8	111.921	C6	C9	Cl12	111.841
H7	C9	H8	109.842	H7	C9	Cl12	105.589
H8	C9	Cl12	105.988	C9	C6	H11	107.265

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

using model chemistry: B3LYP/CEP-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	0.192
2	C	-0.019
3	H	0.240
4	C	-0.632
5	H	0.149
6	C	-0.288
7	H	0.209
8	H	0.192
9	C	-0.342
10	H	0.305
11	H	0.169
12	Cl	-0.176

	x	y	z	Total
	1.272	1.751	-0.286	2.183
CHELPG
AIM
ESP

	x	y	z
x	10.661	0.853	-0.989
y	0.853	7.399	-0.308
z	-0.989	-0.308	5.437

<r²>	138.500
(<r²>)^1/2	11.769

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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