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	hartrees
Energy at 0K	-41.709741
Energy at 298.15K	-41.716700
Nuclear repulsion energy	87.327145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3100	11.80
2	A	3168	3060	10.99
3	A	3119	3012	60.43
4	A	3110	3004	59.20
5	A	3082	2976	9.81
6	A	3042	2937	38.55
7	A	3033	2929	38.74
8	A	1693	1635	22.49
9	A	1506	1454	7.52
10	A	1496	1445	7.77
11	A	1481	1430	4.59
12	A	1408	1360	1.70
13	A	1348	1302	2.36
14	A	1308	1263	7.94
15	A	1286	1242	11.23
16	A	1236	1193	12.73
17	A	1134	1095	0.80
18	A	1082	1044	6.34
19	A	1025	990	10.50
20	A	979	945	69.13
21	A	901	870	4.41
22	A	820	792	53.94
23	A	801	774	17.65
24	A	745	720	10.25
25	A	431	416	2.22
26	A	369	356	4.14
27	A	286	276	0.27
28	A	199	192	0.21
29	A	165	159	0.18
30	A	95	92	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-0.160	-0.998	1.027
C2	-0.060	-0.091	0.420
H3	-1.149	1.312	-0.831
Cl4	-2.760	-0.317	-0.072
C5	-1.153	0.418	-0.204
H6	1.262	1.460	-0.307
H7	1.668	0.835	1.303
C8	1.320	0.538	0.296
H9	3.358	0.017	-0.361
H10	2.427	-1.370	0.274
H11	2.064	-0.726	-1.350
C12	2.355	-0.443	-0.323

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0958	3.1247	2.9044	2.1222	3.1367	2.6035	2.2544	3.9149	2.7195	3.2658	2.9072
C2	1.0958		2.1722	2.7544	1.3572	2.1630	2.1505	1.5215	3.5071	2.8001	2.8360	2.5507
H3	3.1247	2.1722		2.4135	1.0923	2.4713	3.5666	2.8225	4.7127	4.6044	3.8392	3.9516
Cl4	2.9044	2.7544	2.4135		1.7723	4.4032	4.7784	4.1855	6.1342	5.3047	5.0070	5.1229
C5	2.1222	1.3572	1.0923	1.7723		2.6317	3.2255	2.5259	4.5312	4.0299	3.6009	3.6138
H6	3.1367	2.1630	2.4713	4.4032	2.6317		1.7747	1.1033	2.5454	3.1149	2.5508	2.1950
H7	2.6035	2.1505	3.5666	4.7784	3.2255	1.7747		1.1068	2.5085	2.5488	3.1039	2.1800
C8	2.2544	1.5215	2.8225	4.1855	2.5259	1.1033	1.1068		2.2030	2.2053	2.2039	1.5544
H9	3.9149	3.5071	4.7127	6.1342	4.5312	2.5454	2.5085	2.2030		1.7866	1.7906	1.1043
H10	2.7195	2.8001	4.6044	5.3047	4.0299	3.1149	2.5488	2.2053	1.7866		1.7851	1.1046
H11	3.2658	2.8360	3.8392	5.0070	3.6009	2.5508	3.1039	2.2039	1.7906	1.7851		1.1041
C12	2.9072	2.5507	3.9516	5.1229	3.6138	2.1950	2.1800	1.5544	1.1043	1.1046	1.1041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.409	H1	C2	C8	118.016
C2	C5	H3	124.590	C2	C5	Cl4	122.766
C2	C8	H6	109.967	C2	C8	H7	108.789
C2	C8	C12	112.041	H3	C5	Cl4	112.645
C5	C2	C8	122.569	H6	C8	H7	106.832
H6	C8	C12	110.209	H7	C8	C12	108.848
C8	C12	H9	110.777	C8	C12	H10	110.940
C8	C12	H11	110.858	H9	C12	H10	107.958
H9	C12	H11	108.351	H10	C12	H11	107.839

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

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	0.315
2	C	-0.075
3	H	0.303
4	Cl	-0.141
5	C	-0.396
6	H	0.172
7	H	0.125
8	C	-0.291
9	H	0.174
10	H	0.153
11	H	0.149
12	C	-0.488

	x	y	z	Total
	2.220	0.586	0.026	2.296
CHELPG
AIM
ESP

	x	y	z
x	12.402	0.232	0.743
y	0.232	6.315	-0.510
z	0.743	-0.510	5.763

<r²>	157.445
(<r²>)^1/2	12.548

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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