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	hartrees
Energy at 0K	-616.457628
Energy at 298.15K	-616.464376
Nuclear repulsion energy	210.117089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3061	13.25
2	A'	3065	3033	20.80
3	A'	3055	3023	15.98
4	A'	2973	2942	15.96
5	A'	2960	2929	33.86
6	A'	1686	1668	14.04
7	A'	1463	1448	10.85
8	A'	1452	1436	5.84
9	A'	1385	1370	10.38
10	A'	1375	1361	1.73
11	A'	1317	1304	1.81
12	A'	1124	1113	31.28
13	A'	1059	1048	43.54
14	A'	989	979	11.41
15	A'	897	888	20.62
16	A'	659	652	24.93
17	A'	427	422	9.63
18	A'	341	338	0.28
19	A'	264	261	0.34
20	A"	3027	2996	13.01
21	A"	3004	2973	19.87
22	A"	1451	1436	12.51
23	A"	1441	1426	6.64
24	A"	1034	1023	0.11
25	A"	1022	1012	0.07
26	A"	814	805	21.73
27	A"	432	427	6.59
28	A"	225	223	0.59
29	A"	169	168	0.43
30	A"	127	126	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-2.210	-1.071	0.000
H2	-2.724	-0.099	0.000
H3	-2.559	-1.633	0.884
H4	-2.559	-1.633	-0.884
C5	0.000	0.177	0.000
H6	-0.162	-1.903	0.000
C7	-0.715	-0.957	0.000
H8	-0.099	2.133	0.886
H9	-0.099	2.133	-0.886
C10	-0.473	1.595	0.000
Cl11	1.774	0.052	0.000
H12	-1.570	1.654	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0986	1.1036	1.1036	2.5383	2.2108	1.4999	3.9381	3.9381	3.1821	4.1398	2.7985
H2	1.0986		1.7774	1.7774	2.7378	3.1327	2.1845	3.5580	3.5580	2.8174	4.5005	2.0985
H3	1.1036	1.7774		1.7670	3.2563	2.5684	2.1534	4.4983	4.8338	3.9435	4.7322	3.5438
H4	1.1036	1.7774	1.7670		3.2563	2.5684	2.1534	4.8338	4.4983	3.9435	4.7322	3.5438
C5	2.5383	2.7378	3.2563	3.2563		2.0861	1.3408	2.1498	2.1498	1.4951	1.7786	2.1556
H6	2.2108	3.1327	2.5684	2.5684	2.0861		1.0951	4.1326	4.1326	3.5118	2.7514	3.8250
C7	1.4999	2.1845	2.1534	2.1534	1.3408	1.0951		3.2736	3.2736	2.5640	2.6858	2.7476
H8	3.9381	3.5580	4.4983	4.8338	2.1498	4.1326	3.2736		1.7719	1.1020	2.9371	1.7832
H9	3.9381	3.5580	4.8338	4.4983	2.1498	4.1326	3.2736	1.7719		1.1020	2.9371	1.7832
C10	3.1821	2.8174	3.9435	3.9435	1.4951	3.5118	2.5640	1.1020	1.1020		2.7263	1.0988
Cl11	4.1398	4.5005	4.7322	4.7322	1.7786	2.7514	2.6858	2.9371	2.9371	2.7263		3.7083
H12	2.7985	2.0985	3.5438	3.5438	2.1556	3.8250	2.7476	1.7832	1.7832	1.0988	3.7083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.550	C1	C7	H6	115.973
H2	C1	H3	107.633	H2	C1	H4	107.633
H2	C1	C7	113.524	H3	C1	H4	106.367
H3	C1	C7	110.682	H4	C1	C7	110.682
C5	C7	H6	117.477	C5	C10	H8	110.838
C5	C10	H9	110.838	C5	C10	H12	111.492
C7	C5	C10	129.336	C7	C5	Cl11	118.182
H8	C10	H9	107.025	H8	C10	H12	108.243
H9	C10	H12	108.243	C10	C5	Cl11	112.482

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.678
2	H	0.222
3	H	0.233
4	H	0.233
5	C	-0.114
6	H	0.218
7	C	-0.120
8	H	0.247
9	H	0.247
10	C	-0.641
11	Cl	-0.075
12	H	0.228

	x	y	z	Total
	-2.175	0.194	0.000	2.183
CHELPG
AIM
ESP

	x	y	z
x	11.320	1.485	0.000
y	1.485	9.330	0.000
z	0.000	0.000	5.386

<r²>	185.997
(<r²>)^1/2	13.638

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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