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	hartrees
Energy at 0K	-616.901282
Energy at 298.15K	-616.908350
HF Energy	-616.901282
Nuclear repulsion energy	200.140928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3096	8.75
2	A	3153	3044	6.66
3	A	3103	2995	32.67
4	A	3097	2989	38.55
5	A	3058	2952	9.76
6	A	3032	2927	30.11
7	A	3015	2911	24.14
8	A	1691	1633	26.14
9	A	1510	1457	6.74
10	A	1501	1449	7.75
11	A	1488	1436	4.03
12	A	1418	1369	2.15
13	A	1362	1315	2.16
14	A	1321	1276	6.17
15	A	1304	1259	11.51
16	A	1256	1213	9.84
17	A	1141	1102	1.55
18	A	1095	1058	2.77
19	A	1030	994	8.60
20	A	969	935	47.68
21	A	911	879	2.47
22	A	831	803	25.42
23	A	810	782	30.99
24	A	759	733	18.25
25	A	442	427	2.38
26	A	376	363	4.34
27	A	290	280	0.30
28	A	201	194	0.17
29	A	165	159	0.28
30	A	102	99	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.368	-1.190	0.011
C2	0.417	-0.102	0.018
H3	-0.816	1.636	0.016
Cl4	-2.309	-0.223	-0.006
C5	-0.729	0.558	0.008
H6	1.872	1.215	-0.857
H7	1.873	1.180	0.887
C8	1.779	0.545	-0.017
H9	3.887	0.031	-0.047
H10	2.874	-1.101	0.883
H11	2.859	-1.134	-0.858
C12	2.922	-0.475	-0.000

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0896	3.0641	2.8462	2.0636	2.9664	2.9416	2.2371	3.7257	2.6552	2.6390	2.6529
C2	1.0896		2.1308	2.7293	1.3225	2.1481	2.1256	1.5080	3.4728	2.7898	2.7918	2.5325
H3	3.0641	2.1308		2.3851	1.0817	2.8571	2.8629	2.8149	4.9693	4.6754	4.6841	4.2927
Cl4	2.8462	2.7293	2.3851		1.7629	4.5026	4.5011	4.1599	6.2015	5.3317	5.3165	5.2374
C5	2.0636	1.3225	1.0817	1.7629		2.8184	2.8162	2.5081	4.6461	4.0621	4.0602	3.7943
H6	2.9664	2.1481	2.8571	4.5026	2.8184		1.7444	1.0785	2.4734	3.0654	2.5477	2.1658
H7	2.9416	2.1256	2.8629	4.5011	2.8162	1.7444		1.1085	2.4993	2.4915	3.0613	2.1508
C8	2.2371	1.5080	2.8149	4.1599	2.5081	1.0785	1.1085		2.1698	2.1725	2.1664	1.5320
H9	3.7257	3.4728	4.9693	6.2015	4.6461	2.4734	2.4993	2.1698		1.7814	1.7529	1.0903
H10	2.6552	2.7898	4.6754	5.3317	4.0621	3.0654	2.4915	2.1725	1.7814		1.7413	1.0842
H11	2.6390	2.7918	4.6841	5.3165	4.0602	2.5477	3.0613	2.1664	1.7529	1.7413		1.0836
C12	2.6529	2.5325	4.2927	5.2374	3.7943	2.1658	2.1508	1.5320	1.0903	1.0842	1.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	117.308	H1	C2	C8	118.003
C2	C5	H3	124.515	C2	C5	Cl4	123.775
C2	C8	H6	111.217	C2	C8	H7	107.683
C2	C8	C12	112.829	H3	C5	Cl4	111.708
C5	C2	C8	124.642	H6	C8	H7	105.800
H6	C8	C12	110.939	H7	C8	C12	108.017
C8	C12	H9	110.543	C8	C12	H10	111.125
C8	C12	H11	110.676	H9	C12	H10	110.009
H9	C12	H11	107.478	H10	C12	H11	106.881

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

using model chemistry: B3LYP/TZVP

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	0.144
2	C	-0.107
3	H	0.166
4	Cl	-0.098
5	C	-0.128
6	H	0.119
7	H	0.127
8	C	-0.239
9	H	0.124
10	H	0.116
11	H	0.118
12	C	-0.342

	x	y	z	Total
	2.066	0.501	-0.038	2.126
CHELPG
AIM
ESP

	x	y	z
x	12.793	0.078	0.606
y	0.078	7.225	-0.529
z	0.606	-0.529	6.937

<r²>	239.469
(<r²>)^1/2	15.475

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

using model chemistry: B3LYP/TZVP

States and conformations

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