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	hartrees
Energy at 0K	-615.041949
Energy at 298.15K	-615.049305
Nuclear repulsion energy	200.906249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3387	3075	10.98
2	A	3327	3021	6.95
3	A	3258	2958	47.77
4	A	3252	2952	52.92
5	A	3220	2923	7.73
6	A	3179	2887	26.80
7	A	3173	2881	45.71
8	A	1859	1688	21.41
9	A	1603	1455	5.17
10	A	1593	1446	5.92
11	A	1584	1438	2.91
12	A	1523	1382	1.03
13	A	1471	1336	5.25
14	A	1410	1280	9.13
15	A	1397	1268	8.27
16	A	1340	1217	12.71
17	A	1221	1109	0.43
18	A	1184	1075	4.50
19	A	1104	1003	8.34
20	A	1067	969	44.38
21	A	970	881	1.81
22	A	907	823	5.41
23	A	884	803	56.10
24	A	815	740	14.37
25	A	474	430	2.33
26	A	404	367	4.13
27	A	315	286	0.30
28	A	216	196	0.23
29	A	177	161	0.34
30	A	109	99	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.270	-0.842	1.087
C2	0.397	-0.009	0.403
H3	-0.628	1.282	-0.933
Cl4	-2.262	-0.195	-0.025
C5	-0.657	0.460	-0.234
H6	1.767	1.397	-0.442
H7	2.133	0.914	1.204
C8	1.788	0.540	0.235
H9	3.780	-0.087	-0.359
H10	2.827	-1.367	0.395
H11	2.481	-0.874	-1.266
C12	2.776	-0.509	-0.280

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0849	3.0660	2.8404	2.0732	3.0965	2.5628	2.2221	3.8707	2.7010	3.2285	2.8739
C2	1.0849		2.1223	2.6995	1.3173	2.1371	2.1233	1.5049	3.4693	2.7847	2.8068	2.5257
H3	3.0660	2.1223		2.3824	1.0799	2.4477	3.5111	2.7847	4.6518	4.5528	3.7989	3.9023
Cl4	2.8404	2.6995	2.3824		1.7464	4.3519	4.6968	4.1243	6.0526	5.2397	4.9495	5.0547
C5	2.0732	1.3173	1.0799	1.7464		2.6065	3.1712	2.4904	4.4722	3.9841	3.5622	3.5673
H6	3.0965	2.1371	2.4477	4.3519	2.6065		1.7538	1.0924	2.5021	3.0766	2.5190	2.1624
H7	2.5628	2.1233	3.5111	4.6968	3.1712	1.7538		1.0946	2.4812	2.5184	3.0687	2.1538
C8	2.2221	1.5049	2.7847	4.1243	2.4904	1.0924	1.0946		2.1712	2.1779	2.1751	1.5300
H9	3.8707	3.4693	4.6518	6.0526	4.4722	2.5021	2.4812	2.1712		1.7655	1.7692	1.0920
H10	2.7010	2.7847	4.5528	5.2397	3.9841	3.0766	2.5184	2.1779	1.7655		1.7661	1.0930
H11	3.2285	2.8068	3.7989	4.9495	3.5622	2.5190	3.0687	2.1751	1.7692	1.7661		1.0921
C12	2.8739	2.5257	3.9023	5.0547	3.5673	2.1624	2.1538	1.5300	1.0920	1.0930	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	118.998	H1	C2	C8	117.263
C2	C5	H3	124.284	C2	C5	Cl4	122.947
C2	C8	H6	109.720	C2	C8	H7	108.505
C2	C8	C12	112.652	H3	C5	Cl4	112.768
C5	C2	C8	123.738	H6	C8	H7	106.626
H6	C8	C12	109.978	H7	C8	C12	109.166
C8	C12	H9	110.699	C8	C12	H10	111.164
C8	C12	H11	110.994	H9	C12	H10	107.805
H9	C12	H11	108.197	H10	C12	H11	107.849

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

using model chemistry: HF/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	CHELPG
1	H	0.042	0.135
2	C	-0.010	-0.150
3	H	0.071	0.185
4	Cl	-0.120	-0.135
5	C	-0.083	-0.159
6	H	0.028	-0.031
7	H	0.046	-0.031
8	C	-0.032	0.209
9	H	0.035	0.008
10	H	0.034	0.011
11	H	0.040	0.003
12	C	-0.051	-0.046

	x	y	z	Total
	2.234	0.551	-0.048	2.301
CHELPG
AIM
ESP

	x	y	z
x	11.456	0.052	0.740
y	0.052	6.244	-0.742
z	0.740	-0.742	5.955

<r²>	237.628
(<r²>)^1/2	15.415

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

using model chemistry: HF/cc-pVDZ

States and conformations

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