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	hartrees
Energy at 0K	-616.816032
Energy at 298.15K	-616.822753
HF Energy	-616.816032
Nuclear repulsion energy	210.145232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3070	11.67
2	A'	3082	3037	23.34
3	A'	3072	3027	14.64
4	A'	2987	2944	18.19
5	A'	2972	2929	37.54
6	A'	1687	1662	15.87
7	A'	1471	1450	8.73
8	A'	1458	1437	4.86
9	A'	1397	1377	6.46
10	A'	1384	1364	1.19
11	A'	1332	1312	1.84
12	A'	1124	1108	35.45
13	A'	1062	1047	31.70
14	A'	989	975	11.92
15	A'	891	878	25.51
16	A'	651	642	25.98
17	A'	423	417	11.96
18	A'	348	343	0.46
19	A'	270	266	0.43
20	A"	3040	2996	12.47
21	A"	3015	2972	20.17
22	A"	1456	1435	9.97
23	A"	1448	1427	5.40
24	A"	1045	1030	0.57
25	A"	1036	1021	0.42
26	A"	826	814	17.89
27	A"	429	423	4.57
28	A"	221	218	0.51
29	A"	158	156	0.55
30	A"	105	103	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.247	-0.992	0.000
H2	-2.717	-0.005	0.000
H3	-2.609	-1.538	0.881
H4	-2.609	-1.538	-0.881
C5	0.000	0.175	0.000
H6	-0.232	-1.891	0.000
C7	-0.747	-0.932	0.000
H8	-0.034	2.126	0.883
H9	-0.034	2.126	-0.883
C10	-0.425	1.607	0.000
Cl11	1.780	-0.007	0.000
H12	-1.515	1.695	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0929	1.0985	1.0985	2.5315	2.2061	1.5004	3.9242	3.9242	3.1740	4.1454	2.7848
H2	1.0929		1.7716	1.7716	2.7229	3.1192	2.1765	3.5388	3.5388	2.8025	4.4970	2.0825
H3	1.0985	1.7716		1.7628	3.2431	2.5596	2.1471	4.4788	4.8139	3.9296	4.7312	3.5254
H4	1.0985	1.7716	1.7628		3.2431	2.5596	2.1471	4.8139	4.4788	3.9296	4.7312	3.5254
C5	2.5315	2.7229	3.2431	3.2431		2.0784	1.3354	2.1422	2.1422	1.4942	1.7894	2.1459
H6	2.2061	3.1192	2.5596	2.5596	2.0784		1.0886	4.1174	4.1174	3.5032	2.7559	3.8081
C7	1.5004	2.1765	2.1471	2.1471	1.3354	1.0886		3.2620	3.2620	2.5595	2.6913	2.7365
H8	3.9242	3.5388	4.4788	4.8139	2.1422	4.1174	3.2620		1.7667	1.0966	2.9362	1.7774
H9	3.9242	3.5388	4.8139	4.4788	2.1422	4.1174	3.2620	1.7667		1.0966	2.9362	1.7774
C10	3.1740	2.8025	3.9296	3.9296	1.4942	3.5032	2.5595	1.0966	1.0966		2.7330	1.0931
Cl11	4.1454	4.4970	4.7312	4.7312	1.7894	2.7559	2.6913	2.9362	2.9362	2.7330		3.7085
H12	2.7848	2.0825	3.5254	3.5254	2.1459	3.8081	2.7365	1.7774	1.7774	1.0931	3.7085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.331	C1	C7	H6	115.971
H2	C1	H3	107.884	H2	C1	H4	107.884
H2	C1	C7	113.191	H3	C1	H4	106.715
H3	C1	C7	110.455	H4	C1	C7	110.455
C5	C7	H6	117.698	C5	C10	H8	110.613
C5	C10	H9	110.613	C5	C10	H12	111.122
C7	C5	C10	129.442	C7	C5	Cl11	118.194
H8	C10	H9	107.324	H8	C10	H12	108.526
H9	C10	H12	108.526	C10	C5	Cl11	112.364

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

using model chemistry: B97D3/TZVP

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	-0.334
2	H	0.114
3	H	0.123
4	H	0.123
5	C	-0.037
6	H	0.131
7	C	-0.074
8	H	0.133
9	H	0.133
10	C	-0.301
11	Cl	-0.123
12	H	0.113

	x	y	z	Total
	-2.136	0.284	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	11.513	1.463	0.000
y	1.463	9.661	0.000
z	0.000	0.000	6.276

<r²>	185.785
(<r²>)^1/2	13.630

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

using model chemistry: B97D3/TZVP

States and conformations

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