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	hartrees
Energy at 0K	-616.754635
Energy at 298.15K	-616.761422
HF Energy	-616.754635
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3051	9.53
2	A'	3187	3023	18.55
3	A'	3175	3012	13.38
4	A'	3081	2923	13.64
5	A'	3067	2909	29.35
6	A'	1786	1694	12.52
7	A'	1531	1452	9.77
8	A'	1519	1441	5.27
9	A'	1457	1382	6.40
10	A'	1449	1374	3.13
11	A'	1379	1308	1.57
12	A'	1176	1115	37.45
13	A'	1104	1047	34.01
14	A'	1030	977	9.55
15	A'	936	888	16.05
16	A'	691	655	22.23
17	A'	446	423	8.48
18	A'	354	336	0.38
19	A'	278	264	0.48
20	A"	3148	2986	10.77
21	A"	3125	2964	17.71
22	A"	1515	1437	10.92
23	A"	1503	1426	5.05
24	A"	1083	1028	0.15
25	A"	1079	1024	0.25
26	A"	871	826	20.79
27	A"	447	424	3.57
28	A"	231	219	0.34
29	A"	151	143	0.27
30	A"	85	81	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	-1.108	0.000
H2	-2.703	-0.150	0.000
H3	-2.509	-1.671	0.881
H4	-2.509	-1.671	-0.881
C5	0.000	0.173	0.000
H6	-0.121	-1.896	0.000
C7	-0.686	-0.967	0.000
H8	-0.148	2.119	0.883
H9	-0.148	2.119	-0.883
C10	-0.509	1.582	0.000
Cl11	1.764	0.086	0.000
H12	-1.600	1.612	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0922	1.0964	1.0964	2.5290	2.2045	1.5004	3.9152	3.9152	3.1673	4.1210	2.7816
H2	1.0922		1.7691	1.7691	2.7227	3.1173	2.1765	3.5301	3.5301	2.7957	4.4737	2.0788
H3	1.0964	1.7691		1.7625	3.2367	2.5555	2.1438	4.4662	4.8021	3.9196	4.7038	3.5192
H4	1.0964	1.7691	1.7625		3.2367	2.5555	2.1438	4.8021	4.4662	3.9196	4.7038	3.5192
C5	2.5290	2.7227	3.2367	3.2367		2.0729	1.3311	2.1420	2.1420	1.4976	1.7662	2.1520
H6	2.2045	3.1173	2.5555	2.5555	2.0729		1.0872	4.1112	4.1112	3.4994	2.7352	3.8072
C7	1.5004	2.1765	2.1438	2.1438	1.3311	1.0872		3.2552	3.2552	2.5553	2.6671	2.7365
H8	3.9152	3.5301	4.4662	4.8021	2.1420	4.1112	3.2552		1.7665	1.0951	2.9272	1.7742
H9	3.9152	3.5301	4.8021	4.4662	2.1420	4.1112	3.2552	1.7665		1.0951	2.9272	1.7742
C10	3.1673	2.7957	3.9196	3.9196	1.4976	3.4994	2.5553	1.0951	1.0951		2.7208	1.0921
Cl11	4.1210	4.4737	4.7038	4.7038	1.7662	2.7352	2.6671	2.9272	2.9272	2.7208		3.6943
H12	2.7816	2.0788	3.5192	3.5192	2.1520	3.8072	2.7365	1.7742	1.7742	1.0921	3.6943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.436	C1	C7	H6	115.924
H2	C1	H3	107.868	H2	C1	H4	107.868
H2	C1	C7	113.235	H3	C1	H4	106.993
H3	C1	C7	110.319	H4	C1	C7	110.319
C5	C7	H6	117.640	C5	C10	H8	110.454
C5	C10	H9	110.454	C5	C10	H12	111.441
C7	C5	C10	129.109	C7	C5	Cl11	118.199
H8	C10	H9	107.521	H8	C10	H12	108.426
H9	C10	H12	108.426	C10	C5	Cl11	112.693

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

using model chemistry: wB97X-D/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	-0.542
2	H	0.174
3	H	0.186
4	H	0.186
5	C	-0.053
6	H	0.182
7	C	-0.123
8	H	0.197
9	H	0.197
10	C	-0.534
11	Cl	-0.053
12	H	0.181

	x	y	z	Total
	-2.199	0.125	0.000	2.203
CHELPG
AIM
ESP

	x	y	z
x	9.944	1.432	0.000
y	1.432	8.494	0.000
z	0.000	0.000	4.944

<r²>	184.010
(<r²>)^1/2	13.565

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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