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	hartrees
Energy at 0K	-615.866735
Energy at 298.15K	-615.873856
HF Energy	-615.059446
Nuclear repulsion energy	201.210455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3070	10.52
2	A	3196	3027	7.24
3	A	3178	3010	28.21
4	A	3170	3003	29.32
5	A	3131	2965	9.06
6	A	3081	2918	27.84
7	A	3079	2916	22.93
8	A	1696	1606	28.70
9	A	1544	1462	9.67
10	A	1539	1458	10.08
11	A	1524	1444	3.98
12	A	1446	1370	5.15
13	A	1380	1307	0.72
14	A	1342	1271	12.49
15	A	1325	1255	3.00
16	A	1283	1215	4.94
17	A	1169	1107	1.86
18	A	1113	1054	2.07
19	A	1069	1012	9.31
20	A	960	910	57.78
21	A	934	884	5.34
22	A	871	824	50.66
23	A	802	760	4.41
24	A	764	724	3.13
25	A	452	428	1.50
26	A	386	366	2.41
27	A	299	283	0.28
28	A	206	195	0.17
29	A	170	161	0.22
30	A	98	93	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	0.274	-0.762	1.185
C2	0.405	0.021	0.439
H3	-0.607	1.214	-1.014
Cl4	-2.250	-0.194	-0.023
C5	-0.655	0.441	-0.254
H6	1.755	1.383	-0.497
H7	2.167	0.970	1.162
C8	1.789	0.556	0.220
H9	3.755	-0.134	-0.410
H10	2.800	-1.359	0.433
H11	2.406	-0.932	-1.235
C12	2.745	-0.531	-0.278

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0889	3.0842	2.8551	2.0933	3.1018	2.5655	2.2277	3.8800	2.7027	3.2299	2.8811
C2	1.0889		2.1351	2.7039	1.3350	2.1337	2.1273	1.4994	3.4588	2.7638	2.7772	2.5086
H3	3.0842	2.1351		2.3803	1.0842	2.4235	3.5332	2.7733	4.6045	4.5075	3.7048	3.8494
Cl4	2.8551	2.7039	2.3803		1.7327	4.3305	4.7188	4.1150	6.0176	5.2029	4.8674	5.0130
C5	2.0933	1.3350	1.0842	1.7327		2.5986	3.2010	2.4918	4.4496	3.9561	3.4949	3.5362
H6	3.1018	2.1337	2.4235	4.3305	2.5986		1.7581	1.0946	2.5112	3.0777	2.5148	2.1654
H7	2.5655	2.1273	3.5332	4.7188	3.2010	1.7581		1.0961	2.4925	2.5211	3.0691	2.1587
C8	2.2277	1.4994	2.7733	4.1150	2.4918	1.0946	1.0961		2.1769	2.1761	2.1707	1.5310
H9	3.8800	3.4588	4.6045	6.0176	4.4496	2.5112	2.4925	2.1769		1.7667	1.7709	1.0927
H10	2.7027	2.7638	4.5075	5.2029	3.9561	3.0777	2.5211	2.1761	1.7667		1.7667	1.0928
H11	3.2299	2.7772	3.7048	4.8674	3.4949	2.5148	3.0691	2.1707	1.7709	1.7667		1.0919
C12	2.8811	2.5086	3.8494	5.0130	3.5362	2.1654	2.1587	1.5310	1.0927	1.0928	1.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.103	H1	C2	C8	117.913
C2	C5	H3	123.570	C2	C5	Cl4	123.104
C2	C8	H6	109.704	C2	C8	H7	109.107
C2	C8	C12	111.744	H3	C5	Cl4	113.326
C5	C2	C8	122.970	H6	C8	H7	106.749
H6	C8	C12	110.008	H7	C8	C12	109.396
C8	C12	H9	111.036	C8	C12	H10	110.970
C8	C12	H11	110.585	H9	C12	H10	107.882
H9	C12	H11	108.315	H10	C12	H11	107.934

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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