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	hartrees
Energy at 0K	-616.734839
Energy at 298.15K	-616.741570
HF Energy	-616.734839
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3063	15.77
2	A'	3096	3036	23.34
3	A'	3086	3025	16.99
4	A'	2996	2937	19.27
5	A'	2979	2921	40.83
6	A'	1703	1669	13.50
7	A'	1498	1469	7.38
8	A'	1486	1456	3.15
9	A'	1421	1393	3.64
10	A'	1408	1380	1.95
11	A'	1343	1317	2.73
12	A'	1138	1116	36.26
13	A'	1075	1054	32.25
14	A'	1000	980	11.12
15	A'	901	884	23.44
16	A'	656	643	26.57
17	A'	426	417	11.74
18	A'	349	342	0.44
19	A'	272	267	0.49
20	A"	3054	2994	15.94
21	A"	3027	2968	24.72
22	A"	1483	1453	8.18
23	A"	1474	1445	4.03
24	A"	1059	1038	0.03
25	A"	1043	1022	0.02
26	A"	827	811	19.41
27	A"	428	419	3.23
28	A"	224	219	0.28
29	A"	164	161	0.28
30	A"	115	113	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.219	-1.062	0.000
H2	-2.721	-0.087	0.000
H3	-2.568	-1.621	0.884
H4	-2.568	-1.621	-0.884
C5	0.000	0.175	0.000
H6	-0.176	-1.906	0.000
C7	-0.719	-0.958	0.000
H8	-0.094	2.133	0.886
H9	-0.094	2.133	-0.886
C10	-0.470	1.600	0.000
Cl11	1.779	0.046	0.000
H12	-1.565	1.656	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0968	1.1025	1.1025	2.5413	2.2108	1.5040	3.9389	3.9389	3.1856	4.1489	2.7958
H2	1.0968		1.7774	1.7774	2.7335	3.1282	2.1833	3.5519	3.5519	2.8128	4.5015	2.0911
H3	1.1025	1.7774		1.7686	3.2562	2.5661	2.1538	4.4960	4.8320	3.9442	4.7385	3.5391
H4	1.1025	1.7774	1.7686		3.2562	2.5661	2.1538	4.8320	4.4960	3.9442	4.7385	3.5391
C5	2.5413	2.7335	3.2562	3.2562		2.0884	1.3425	2.1508	2.1508	1.4999	1.7832	2.1545
H6	2.2108	3.1282	2.5661	2.5661	2.0884		1.0920	4.1354	4.1354	3.5176	2.7622	3.8229
C7	1.5040	2.1833	2.1538	2.1538	1.3425	1.0920		3.2760	3.2760	2.5702	2.6922	2.7477
H8	3.9389	3.5519	4.4960	4.8320	2.1508	4.1354	3.2760		1.7721	1.1004	2.9399	1.7829
H9	3.9389	3.5519	4.8320	4.4960	2.1508	4.1354	3.2760	1.7721		1.1004	2.9399	1.7829
C10	3.1856	2.8128	3.9442	3.9442	1.4999	3.5176	2.5702	1.1004	1.1004		2.7328	1.0968
Cl11	4.1489	4.5015	4.7385	4.7385	1.7832	2.7622	2.6922	2.9399	2.9399	2.7328		3.7109
H12	2.7958	2.0911	3.5391	3.5391	2.1545	3.8229	2.7477	1.7829	1.7829	1.0968	3.7109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.442	C1	C7	H6	115.854
H2	C1	H3	107.817	H2	C1	H4	107.817
H2	C1	C7	113.167	H3	C1	H4	106.715
H3	C1	C7	110.531	H4	C1	C7	110.531
C5	C7	H6	117.704	C5	C10	H8	110.627
C5	C10	H9	110.627	C5	C10	H12	111.329
C7	C5	C10	129.029	C7	C5	Cl11	118.428
H8	C10	H9	107.267	H8	C10	H12	108.430
H9	C10	H12	108.430	C10	C5	Cl11	112.542

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

using model chemistry: B97D3/6-31G*

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	-0.501
2	H	0.162
3	H	0.169
4	H	0.169
5	C	-0.034
6	H	0.155
7	C	-0.096
8	H	0.181
9	H	0.181
10	C	-0.498
11	Cl	-0.057
12	H	0.169

	x	y	z	Total
	-2.146	0.197	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	10.497	1.442	0.000
y	1.442	8.711	0.000
z	0.000	0.000	4.997

<r²>	185.882
(<r²>)^1/2	13.634

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

using model chemistry: B97D3/6-31G*

States and conformations

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