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	hartrees
Energy at 0K	-616.651974
Energy at 298.15K	-616.659085
Nuclear repulsion energy	201.635122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3139	27.13
2	A	3122	3099	12.68
3	A	3094	3070	4.66
4	A	3076	3053	13.63
5	A	3048	3025	22.18
6	A	2985	2962	13.47
7	A	2943	2920	18.79
8	A	1667	1654	5.33
9	A	1482	1471	2.27
10	A	1475	1464	10.55
11	A	1458	1447	2.36
12	A	1351	1340	5.78
13	A	1318	1308	0.36
14	A	1298	1288	41.19
15	A	1241	1232	3.55
16	A	1152	1143	0.14
17	A	1117	1108	3.61
18	A	1018	1010	12.53
19	A	1009	1002	7.01
20	A	976	968	3.84
21	A	939	932	44.14
22	A	888	881	20.54
23	A	801	795	3.43
24	A	655	650	12.46
25	A	560	556	37.52
26	A	446	442	3.24
27	A	348	345	1.08
28	A	238	236	2.68
29	A	112	112	2.85
30	A	74	73	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	3.294	-1.346	-0.413
C2	1.459	-0.438	0.199
H3	3.270	0.512	-0.436
C4	2.734	-0.423	-0.239
H5	0.329	0.849	1.530
C6	0.625	0.804	0.464
H7	-1.199	1.845	-0.212
H8	-0.440	0.792	-1.472
C9	-0.641	0.919	-0.401
H10	0.955	-1.393	0.385
H11	1.230	1.711	0.263
Cl12	-1.912	-0.479	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1368	1.8579	1.0933	4.1693	3.5374	5.5143	4.4308	4.5402	2.4720	3.7501	5.2948
C2	2.1368		2.1406	1.3479	2.1688	1.5188	3.5274	2.8117	2.5708	1.0964	2.1618	3.3763
H3	1.8579	2.1406		1.0955	3.5534	2.8088	4.6688	3.8620	3.9322	3.1082	2.4675	5.2947
C4	1.0933	1.3479	1.0955		3.2451	2.5390	4.5400	3.6150	3.6356	2.1201	2.6589	4.6529
H5	4.1693	2.1688	3.5534	3.2451		1.1067	2.5219	3.0984	2.1611	2.5936	1.7779	3.0138
C6	3.5374	1.5188	2.8088	2.5390	1.1067		2.2066	2.2095	1.5377	2.2228	1.1088	2.8786
H7	5.5143	3.5274	4.6688	4.5400	2.5219	2.2066		1.8085	1.0972	3.9343	2.4785	2.4409
H8	4.4308	2.8117	3.8620	3.6150	3.0984	2.2095	1.8085		1.0970	3.1882	2.5772	2.4460
C9	4.5402	2.5708	3.9322	3.6356	2.1611	1.5377	1.0972	1.0970		2.9170	2.1373	1.9339
H10	2.4720	1.0964	3.1082	2.1201	2.5936	2.2228	3.9343	3.1882	2.9170		3.1187	3.0319
H11	3.7501	2.1618	2.4675	2.6589	1.7779	1.1088	2.4785	2.5772	2.1373	3.1187		3.8379
Cl12	5.2948	3.3763	5.2947	4.6529	3.0138	2.8786	2.4409	2.4460	1.9339	3.0319	3.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.823	H1	C4	H3	116.165
C2	C4	H3	122.011	C2	C6	H5	110.405
C2	C6	C9	114.510	C2	C6	H11	109.735
C4	C2	C6	124.568	C4	C2	H10	119.965
H5	C6	C9	108.517	H5	C6	H11	106.732
C6	C2	H10	115.467	C6	C9	H7	112.671
C6	C9	H8	112.921	C6	C9	Cl12	111.522
H7	C9	H8	111.015	H7	C9	Cl12	103.830
H8	C9	Cl12	104.186	C9	C6	H11	106.596

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

using model chemistry: BLYP/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	0.113
2	C	-0.010
3	H	0.105
4	C	-0.266
5	H	0.152
6	C	-0.264
7	H	0.177
8	H	0.182
9	C	-0.351
10	H	0.125
11	H	0.134
12	Cl	-0.096

	x	y	z	Total
	1.762	1.808	-0.312	2.544
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	209.221
(<r²>)^1/2	14.464

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

using model chemistry: BLYP/6-31G

States and conformations

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