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	hartrees
Energy at 0K	-616.763568
Energy at 298.15K	-616.770834
Nuclear repulsion energy	203.605578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3124	22.48
2	A	3205	3083	9.67
3	A	3178	3057	3.76
4	A	3157	3037	10.76
5	A	3130	3011	18.81
6	A	3071	2954	10.93
7	A	3027	2912	17.42
8	A	1728	1662	5.59
9	A	1522	1464	3.95
10	A	1516	1458	12.40
11	A	1497	1440	3.59
12	A	1394	1341	4.43
13	A	1355	1304	1.25
14	A	1342	1291	40.34
15	A	1282	1233	2.14
16	A	1193	1148	0.22
17	A	1155	1111	3.40
18	A	1058	1018	9.04
19	A	1046	1007	8.92
20	A	1012	974	4.52
21	A	985	948	53.18
22	A	920	885	19.43
23	A	829	797	3.74
24	A	678	652	13.75
25	A	597	574	38.63
26	A	460	442	2.93
27	A	359	345	0.94
28	A	247	237	2.59
29	A	118	113	2.94
30	A	77	74	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	3.267	-1.332	-0.409
C2	1.443	-0.433	0.195
H3	3.241	0.513	-0.425
C4	2.710	-0.417	-0.235
H5	0.322	0.842	1.518
C6	0.615	0.799	0.460
H7	-1.196	1.828	-0.215
H8	-0.439	0.783	-1.461
C9	-0.643	0.906	-0.398
H10	0.943	-1.384	0.375
H11	1.215	1.700	0.259
Cl12	-1.888	-0.475	0.014

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1211	1.8457	1.0857	4.1368	3.5117	5.4714	4.3946	4.5057	2.4532	3.7215	5.2429
C2	2.1211		2.1247	1.3377	2.1528	1.5086	3.4990	2.7864	2.5495	1.0888	2.1462	3.3365
H3	1.8457	2.1247		1.0880	3.5222	2.7864	4.6323	3.8326	3.9046	3.0856	2.4459	5.2424
C4	1.0857	1.3377	1.0880		3.2185	2.5200	4.5044	3.5855	3.6084	2.1044	2.6378	4.6050
H5	4.1368	2.1528	3.5222	3.2185		1.0989	2.5060	3.0757	2.1470	2.5779	1.7654	2.9810
C6	3.5117	1.5086	2.7864	2.5200	1.0989		2.1888	2.1911	1.5267	2.2091	1.1005	2.8441
H7	5.4714	3.4990	4.6323	4.5044	2.5060	2.1888		1.7934	1.0896	3.9032	2.4603	2.4157
H8	4.3946	2.7864	3.8326	3.5855	3.0757	2.1911	1.7934		1.0895	3.1588	2.5565	2.4209
C9	4.5057	2.5495	3.9046	3.6084	2.1470	1.5267	1.0896	1.0895		2.8912	2.1250	1.9049
H10	2.4532	1.0888	3.0856	2.1044	2.5779	2.2091	3.9032	3.1588	2.8912		3.0974	2.9953
H11	3.7215	2.1462	2.4459	2.6378	1.7654	1.1005	2.4603	2.5565	2.1250	3.0974		3.7975
Cl12	5.2429	3.3365	5.2424	4.6050	2.9810	2.8441	2.4157	2.4209	1.9049	2.9953	3.7975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.800	H1	C4	H3	116.229
C2	C4	H3	121.971	C2	C6	H5	110.316
C2	C6	C9	114.271	C2	C6	H11	109.702
C4	C2	C6	124.483	C4	C2	H10	119.933
H5	C6	C9	108.620	H5	C6	H11	106.771
C6	C2	H10	115.584	C6	C9	H7	112.493
C6	C9	H8	112.683	C6	C9	Cl12	111.479
H7	C9	H8	110.774	H7	C9	Cl12	104.224
H8	C9	Cl12	104.585	C9	C6	H11	106.843

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

using model chemistry: B3LYP/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	0.132
2	C	-0.036
3	H	0.123
4	C	-0.301
5	H	0.170
6	C	-0.304
7	H	0.194
8	H	0.199
9	C	-0.391
10	H	0.148
11	H	0.152
12	Cl	-0.086

	x	y	z	Total
	1.764	1.842	-0.338	2.572
CHELPG
AIM
ESP

	x	y	z
x	10.131	0.700	-1.183
y	0.700	7.250	-0.173
z	-1.183	-0.173	4.807

<r²>	205.473
(<r²>)^1/2	14.334

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

using model chemistry: B3LYP/6-31G

States and conformations

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