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	hartrees
Energy at 0K	-616.459868
Energy at 298.15K
HF Energy	-616.237107
Nuclear repulsion energy	200.511554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3090	10.01
2	A	3204	3040	7.61
3	A	3164	3002	31.89
4	A	3157	2995	34.47
5	A	3111	2952	12.31
6	A	3083	2925	28.06
7	A	3066	2909	26.40
8	A	1716	1628	25.89
9	A	1556	1476	4.45
10	A	1548	1469	6.09
11	A	1532	1454	2.97
12	A	1458	1383	1.18
13	A	1393	1321	2.47
14	A	1347	1278	12.26
15	A	1329	1261	7.21
16	A	1285	1220	7.94
17	A	1168	1108	1.43
18	A	1117	1059	1.56
19	A	1058	1003	9.25
20	A	983	933	40.93
21	A	930	883	3.08
22	A	852	808	48.60
23	A	814	772	8.42
24	A	774	735	7.68
25	A	448	425	1.86
26	A	382	363	3.30
27	A	298	283	0.24
28	A	205	195	0.21
29	A	169	160	0.30
30	A	100	95	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.294	-0.831	1.118
C2	0.407	-0.006	0.418
H3	-0.629	1.269	-0.949
Cl4	-2.268	-0.194	-0.026
C5	-0.660	0.454	-0.234
H6	1.762	1.393	-0.465
H7	2.153	0.938	1.189
C8	1.793	0.547	0.230
H9	3.782	-0.095	-0.383
H10	2.833	-1.362	0.407
H11	2.464	-0.895	-1.258
C12	2.776	-0.514	-0.282

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0881	3.0873	2.8773	2.0954	3.0994	2.5674	2.2211	3.8672	2.6895	3.2183	2.8673
C2	1.0881		2.1364	2.7181	1.3323	2.1383	2.1296	1.5039	3.4696	2.7797	2.7985	2.5225
H3	3.0873	2.1364		2.3830	1.0837	2.4429	3.5239	2.7885	4.6513	4.5546	3.7873	3.9012
Cl4	2.8773	2.7181	2.3830		1.7465	4.3539	4.7229	4.1361	6.0611	5.2510	4.9400	5.0611
C5	2.0954	1.3323	1.0837	1.7465		2.6080	3.1896	2.4982	4.4780	3.9890	3.5536	3.5705
H6	3.0994	2.1383	2.4429	4.3539	2.6080		1.7588	1.0951	2.5100	3.0818	2.5212	2.1677
H7	2.5674	2.1296	3.5239	4.7229	3.1896	1.7588		1.0970	2.4882	2.5233	3.0733	2.1591
C8	2.2211	1.5039	2.7885	4.1361	2.4982	1.0951	1.0970		2.1776	2.1811	2.1775	1.5343
H9	3.8672	3.4696	4.6513	6.0611	4.4780	2.5100	2.4882	2.1776		1.7687	1.7723	1.0937
H10	2.6895	2.7797	4.5546	5.2510	3.9890	3.0818	2.5233	2.1811	1.7687		1.7681	1.0941
H11	3.2183	2.7985	3.7873	4.9400	3.5536	2.5212	3.0733	2.1775	1.7723	1.7681		1.0932
C12	2.8673	2.5225	3.9012	5.0611	3.5705	2.1677	2.1591	1.5343	1.0937	1.0941	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.594	H1	C2	C8	117.033
C2	C5	H3	123.997	C2	C5	Cl4	123.415
C2	C8	H6	109.713	C2	C8	H7	108.921
C2	C8	C12	112.244	H3	C5	Cl4	112.589
C5	C2	C8	123.368	H6	C8	H7	106.711
H6	C8	C12	109.934	H7	C8	C12	109.155
C8	C12	H9	110.801	C8	C12	H10	111.052
C8	C12	H11	110.821	H9	C12	H10	107.892
H9	C12	H11	108.277	H10	C12	H11	107.875

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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