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	hartrees
Energy at 0K	-40.615059
Energy at 298.15K	-40.622138
Nuclear repulsion energy	90.328097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	3035	11.89
2	A'	3284	2996	31.41
3	A'	3264	2979	29.41
4	A'	3169	2891	24.84
5	A'	3154	2878	51.27
6	A'	1860	1698	14.66
7	A'	1636	1493	11.97
8	A'	1628	1485	7.93
9	A'	1571	1433	6.51
10	A'	1558	1422	0.72
11	A'	1483	1354	3.21
12	A'	1247	1138	56.41
13	A'	1178	1075	26.06
14	A'	1089	994	7.96
15	A'	963	879	25.09
16	A'	688	628	42.04
17	A'	448	408	14.75
18	A'	357	326	0.51
19	A'	276	252	0.68
20	A"	3250	2965	27.72
21	A"	3224	2942	37.60
22	A"	1628	1486	14.30
23	A"	1616	1475	6.75
24	A"	1188	1084	3.12
25	A"	1183	1080	1.27
26	A"	965	881	23.25
27	A"	477	435	8.57
28	A"	246	225	0.36
29	A"	167	152	0.36
30	A"	118	107	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-2.157	0.000
H2	-0.986	-2.162	0.000
H3	0.436	-2.703	0.876
H4	0.436	-2.703	-0.876
C5	0.000	0.384	0.000
H6	1.761	-0.706	0.000
C7	0.685	-0.759	0.000
H8	-1.770	1.221	0.877
H9	-1.770	1.221	-0.877
C10	-1.487	0.648	0.000
Cl11	0.965	1.950	0.000
H12	-2.044	-0.280	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0825	1.0870	1.0870	2.5431	2.2074	1.5169	3.9575	3.9575	3.2210	4.1972	2.8471
H2	1.0825		1.7557	1.7557	2.7307	3.1084	2.1821	3.5816	3.5816	2.8544	4.5511	2.1593
H3	1.0870	1.7557		1.7524	3.2392	2.5514	2.1474	4.5017	4.8311	3.9620	4.7642	3.5767
H4	1.0870	1.7557	1.7524		3.2392	2.5514	2.1474	4.8311	4.5017	3.9620	4.7642	3.5767
C5	2.5431	2.7307	3.2392	3.2392		2.0713	1.3328	2.1450	2.1450	1.5101	1.8388	2.1495
H6	2.2074	3.1084	2.5514	2.5514	2.0713		1.0768	4.1169	4.1169	3.5188	2.7727	3.8288
C7	1.5169	2.1821	2.1474	2.1474	1.3328	1.0768		3.2734	3.2734	2.5878	2.7227	2.7711
H8	3.9575	3.5816	4.5017	4.8311	2.1450	4.1169	3.2734		1.7541	1.0851	2.9632	1.7599
H9	3.9575	3.5816	4.8311	4.5017	2.1450	4.1169	3.2734	1.7541		1.0851	2.9632	1.7599
C10	3.2210	2.8544	3.9620	3.9620	1.5101	3.5188	2.5878	1.0851	1.0851		2.7761	1.0826
Cl11	4.1972	4.5511	4.7642	4.7642	1.8388	2.7727	2.7227	2.9632	2.9632	2.7761		3.7454
H12	2.8471	2.1593	3.5767	3.5767	2.1495	3.8288	2.7711	1.7599	1.7599	1.0826	3.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.237	C1	C7	H6	115.604
H2	C1	H3	108.050	H2	C1	H4	108.050
H2	C1	C7	113.104	H3	C1	H4	107.423
H3	C1	C7	110.013	H4	C1	C7	110.013
C5	C7	H6	118.159	C5	C10	H8	110.418
C5	C10	H9	110.418	C5	C10	H12	110.933
C7	C5	C10	130.989	C7	C5	Cl11	117.401
H8	C10	H9	107.860	H8	C10	H12	108.562
H9	C10	H12	108.562	C10	C5	Cl11	111.610

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (E)-)

using model chemistry: HF/CEP-121G

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	C	-0.551
2	H	0.161
3	H	0.164
4	H	0.164
5	C	-0.106
6	H	0.189
7	C	0.054
8	H	0.178
9	H	0.178
10	C	-0.521
11	Cl	-0.072
12	H	0.161

	x	y	z	Total
	-1.561	-2.687	0.000	3.107
CHELPG
AIM
ESP

	x	y	z
x	7.703	-0.191	0.000
y	-0.191	11.281	0.000
z	0.000	0.000	5.067

<r²>	132.188
(<r²>)^1/2	11.497

All results from a given calculation for CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (E)-)