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	hartrees
Energy at 0K	-616.397049
Energy at 298.15K	-616.403811
Nuclear repulsion energy	209.827277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3062	10.79
2	A'	3085	3034	16.89
3	A'	3076	3026	13.47
4	A'	2987	2938	14.01
5	A'	2973	2924	30.35
6	A'	1696	1668	13.30
7	A'	1476	1451	8.49
8	A'	1464	1440	4.02
9	A'	1397	1374	6.85
10	A'	1386	1363	2.30
11	A'	1323	1301	2.24
12	A'	1132	1113	31.44
13	A'	1066	1048	43.24
14	A'	994	978	11.52
15	A'	903	888	18.26
16	A'	663	652	23.26
17	A'	428	421	9.55
18	A'	341	336	0.43
19	A'	265	261	0.43
20	A"	3047	2997	9.81
21	A"	3023	2973	16.63
22	A"	1462	1438	9.37
23	A"	1451	1427	5.33
24	A"	1042	1025	0.00
25	A"	1027	1010	0.00
26	A"	820	807	20.35
27	A"	429	422	3.53
28	A"	226	223	0.37
29	A"	174	171	0.25
30	A"	139	137	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.196	-1.106	0.000
H2	-2.719	-0.136	0.000
H3	-2.538	-1.672	0.886
H4	-2.538	-1.672	-0.886
C5	0.000	0.177	0.000
H6	-0.134	-1.912	0.000
C7	-0.700	-0.973	0.000
H8	-0.134	2.135	0.888
H9	-0.134	2.135	-0.888
C10	-0.499	1.590	0.000
Cl11	1.775	0.081	0.000
H12	-1.600	1.624	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.1010	1.1061	1.1061	2.5434	2.2144	1.5023	3.9423	3.9423	3.1851	4.1446	2.7941
H2	1.1010		1.7828	1.7828	2.7365	3.1357	2.1850	3.5533	3.5533	2.8114	4.4986	2.0857
H3	1.1061	1.7828		1.7727	3.2627	2.5731	2.1569	4.5024	4.8396	3.9475	4.7388	3.5401
H4	1.1061	1.7828	1.7727		3.2627	2.5731	2.1569	4.8396	4.5024	3.9475	4.7388	3.5401
C5	2.5434	2.7365	3.2627	3.2627		2.0927	1.3459	2.1542	2.1542	1.4987	1.7774	2.1575
H6	2.2144	3.1357	2.5731	2.5731	2.0927		1.0963	4.1427	4.1427	3.5205	2.7589	3.8277
C7	1.5023	2.1850	2.1569	2.1569	1.3459	1.0963		3.2811	3.2811	2.5704	2.6896	2.7484
H8	3.9423	3.5533	4.5024	4.8396	2.1542	4.1427	3.2811		1.7770	1.1044	2.9416	1.7885
H9	3.9423	3.5533	4.8396	4.5024	2.1542	4.1427	3.2811	1.7770		1.1044	2.9416	1.7885
C10	3.1851	2.8114	3.9475	3.9475	1.4987	3.5205	2.5704	1.1044	1.1044		2.7295	1.1012
Cl11	4.1446	4.4986	4.7388	4.7388	1.7774	2.7589	2.6896	2.9416	2.9416	2.7295		3.7111
H12	2.7941	2.0857	3.5401	3.5401	2.1575	3.8277	2.7484	1.7885	1.7885	1.1012	3.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.412	C1	C7	H6	116.014
H2	C1	H3	107.756	H2	C1	H4	107.756
H2	C1	C7	113.238	H3	C1	H4	106.511
H3	C1	C7	110.647	H4	C1	C7	110.647
C5	C7	H6	117.574	C5	C10	H8	110.789
C5	C10	H9	110.789	C5	C10	H12	111.249
C7	C5	C10	129.195	C7	C5	Cl11	118.235
H8	C10	H9	107.125	H8	C10	H12	108.374
H9	C10	H12	108.374	C10	C5	Cl11	112.570

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.534
2	H	0.170
3	H	0.179
4	H	0.179
5	C	-0.048
6	H	0.159
7	C	-0.092
8	H	0.191
9	H	0.191
10	C	-0.530
11	Cl	-0.040
12	H	0.176

	x	y	z	Total
	-2.104	0.163	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	10.484	1.481	0.000
y	1.481	8.823	0.000
z	0.000	0.000	5.017

<r²>	185.818
(<r²>)^1/2	13.631

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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