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	hartrees
Energy at 0K	-616.845215
Energy at 298.15K	-616.852267
Nuclear repulsion energy	199.594443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3106	9.18
2	A	3157	3062	7.09
3	A	3110	3017	29.90
4	A	3103	3010	35.00
5	A	3060	2968	11.34
6	A	3030	2939	30.31
7	A	3012	2922	27.85
8	A	1700	1649	24.38
9	A	1478	1434	4.23
10	A	1467	1423	5.87
11	A	1453	1410	2.68
12	A	1395	1353	0.57
13	A	1347	1307	3.75
14	A	1297	1258	4.81
15	A	1286	1248	9.73
16	A	1231	1194	11.56
17	A	1135	1101	0.19
18	A	1083	1051	2.04
19	A	1037	1006	9.39
20	A	964	935	35.56
21	A	911	883	4.71
22	A	829	804	44.23
23	A	805	780	13.39
24	A	760	737	12.05
25	A	440	426	2.13
26	A	377	365	3.70
27	A	294	285	0.24
28	A	202	196	0.17
29	A	164	159	0.25
30	A	102	99	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	0.283	-0.855	1.099
C2	0.407	-0.011	0.411
H3	-0.633	1.294	-0.937
Cl4	-2.277	-0.195	-0.027
C5	-0.661	0.461	-0.232
H6	1.770	1.408	-0.445
H7	2.153	0.920	1.212
C8	1.796	0.540	0.236
H9	3.804	-0.082	-0.365
H10	2.845	-1.378	0.392
H11	2.494	-0.877	-1.280
C12	2.791	-0.508	-0.285

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0958	3.0990	2.8738	2.0965	3.1170	2.5802	2.2319	3.8910	2.7092	3.2478	2.8855
C2	1.0958		2.1453	2.7258	1.3332	2.1458	2.1345	1.5049	3.4856	2.7952	2.8221	2.5329
H3	3.0990	2.1453		2.3982	1.0920	2.4549	3.5379	2.8004	4.6805	4.5825	3.8219	3.9236
Cl4	2.8738	2.7258	2.3982		1.7560	4.3730	4.7330	4.1475	6.0920	5.2741	4.9801	5.0847
C5	2.0965	1.3332	1.0920	1.7560		2.6177	3.1959	2.5028	4.5004	4.0082	3.5838	3.5861
H6	3.1170	2.1458	2.4549	4.3730	2.6177		1.7692	1.1033	2.5234	3.1011	2.5385	2.1772
H7	2.5802	2.1345	3.5379	4.7330	3.1959	1.7692		1.1061	2.4936	2.5356	3.0907	2.1646
C8	2.2319	1.5049	2.8004	4.1475	2.5028	1.1033	1.1061		2.1868	2.1917	2.1894	1.5363
H9	3.8910	3.4856	4.6805	6.0920	4.5004	2.5234	2.4936	2.1868		1.7802	1.7846	1.1018
H10	2.7092	2.7952	4.5825	5.2741	4.0082	3.1011	2.5356	2.1917	1.7802		1.7796	1.1030
H11	3.2478	2.8221	3.8219	4.9801	3.5838	2.5385	3.0907	2.1894	1.7846	1.7796		1.1020
C12	2.8855	2.5329	3.9236	5.0847	3.5861	2.1772	2.1646	1.5363	1.1018	1.1030	1.1020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.015	H1	C2	C8	117.362
C2	C5	H3	124.100	C2	C5	Cl4	123.278
C2	C8	H6	109.760	C2	C8	H7	108.705
C2	C8	C12	112.779	H3	C5	Cl4	112.622
C5	C2	C8	123.619	H6	C8	H7	106.405
H6	C8	C12	110.062	H7	C8	C12	108.914
C8	C12	H9	110.897	C8	C12	H10	111.221
C8	C12	H11	111.099	H9	C12	H10	107.691
H9	C12	H11	108.152	H10	C12	H11	107.628

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)

using model chemistry: B3LYP/cc-pVDZ

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	-0.005
2	C	0.045
3	H	0.035
4	Cl	-0.088
5	C	-0.076
6	H	0.004
7	H	0.028
8	C	0.010
9	H	0.019
10	H	0.023
11	H	0.029
12	C	-0.025

	x	y	z	Total
	1.926	0.477	-0.042	1.985
CHELPG
AIM
ESP

	x	y	z
x	12.280	0.171	0.640
y	0.171	6.537	-0.781
z	0.640	-0.781	6.156

<r²>	239.919
(<r²>)^1/2	15.489

All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)