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	hartrees
Energy at 0K	-616.769092
Energy at 298.15K	-616.776935
Nuclear repulsion energy	203.798457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3121	24.83
2	A	3070	3063	16.65
3	A	3058	3050	4.27
4	A	3046	3039	19.54
5	A	3014	3007	30.37
6	A	2974	2967	9.08
7	A	2926	2919	17.16
8	A	1652	1648	6.74
9	A	1459	1456	3.85
10	A	1438	1435	6.10
11	A	1425	1421	4.89
12	A	1329	1326	2.89
13	A	1312	1308	12.16
14	A	1301	1298	34.93
15	A	1222	1219	2.31
16	A	1167	1164	2.38
17	A	1093	1090	2.25
18	A	1028	1025	6.48
19	A	984	982	16.24
20	A	955	952	6.30
21	A	896	894	41.53
22	A	879	876	6.68
23	A	802	800	1.48
24	A	614	612	47.28
25	A	537	535	6.60
26	A	478	477	6.50
27	A	307	306	1.33
28	A	235	234	0.80
29	A	122	121	1.32

Atom	x (Å)	y (Å)	z (Å)
H1	-3.331	-1.298	0.346
C2	-1.475	-0.271	0.270
H3	-3.267	0.160	-0.802
C4	-2.751	-0.477	-0.078
H5	-0.514	0.785	-1.366
C6	-0.600	0.852	-0.270
H7	1.361	1.787	-0.019
H8	0.779	0.924	1.434
C9	0.802	0.917	0.338
H10	-1.006	-0.949	0.991
H11	-1.075	1.828	-0.063
Cl12	1.835	-0.550	-0.123

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1227	1.8565	1.0912	3.8998	3.5304	5.6278	4.7981	4.6892	2.4385	3.8773	5.2412
C2	2.1227		2.1323	1.3380	2.1717	1.5228	3.5164	2.8048	2.5691	1.0949	2.1632	3.3451
H3	1.8565	2.1323		1.0940	2.8797	2.8071	4.9683	4.6862	4.2931	3.0914	2.8522	5.1963
C4	1.0912	1.3380	1.0940		2.8734	2.5358	4.6944	4.0879	3.8387	2.0996	2.8501	4.5865
H5	3.8998	2.1717	2.8797	2.8734		1.1017	2.5167	3.0874	2.1569	2.9667	1.7613	2.9740
C6	3.5304	1.5228	2.8071	2.5358	1.1017		2.1867	2.1931	1.5287	2.2350	1.1060	2.8132
H7	5.6278	3.5164	4.9683	4.6944	2.5167	2.1867		1.7876	1.0946	3.7561	2.4370	2.3876
H8	4.7981	2.8048	4.6862	4.0879	3.0874	2.1931	1.7876		1.0960	2.6251	2.5496	2.3897
C9	4.6892	2.5691	4.2931	3.8387	2.1569	1.5287	1.0946	1.0960		2.6784	2.1248	1.8530
H10	2.4385	1.0949	3.0914	2.0996	2.9667	2.2350	3.7561	2.6251	2.6784		2.9713	3.0771
H11	3.8773	2.1632	2.8522	2.8501	1.7613	1.1060	2.4370	2.5496	2.1248	2.9713		3.7593
Cl12	5.2412	3.3451	5.1963	4.5865	2.9740	2.8132	2.3876	2.3897	1.8530	3.0771	3.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.484	H1	C4	H3	116.329
C2	C4	H3	122.186	C2	C6	H5	110.655
C2	C6	C9	114.685	C2	C6	H11	109.735
C4	C2	C6	124.721	C4	C2	H10	118.975
H5	C6	C9	109.084	H5	C6	H11	105.834
C6	C2	H10	116.304	C6	C9	H7	111.868
C6	C9	H8	112.297	C6	C9	Cl12	112.232
H7	C9	H8	109.377	H7	C9	Cl12	105.277
H8	C9	Cl12	105.361	C9	C6	H11	106.399

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

using model chemistry: BLYP/6-311G*

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	0.194
2	C	-0.117
3	H	0.184
4	C	-0.400
5	H	0.225
6	C	-0.425
7	H	0.248
8	H	0.250
9	C	-0.449
10	H	0.199
11	H	0.205
12	Cl	-0.116

	x	y	z	Total
	1.541	1.538	-0.256	2.192
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>	207.473
(<r²>)^1/2	14.404

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

using model chemistry: BLYP/6-311G*

States and conformations

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