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	hartrees
Energy at 0K	-616.833443
Energy at 298.15K	-616.840179
HF Energy	-616.833443
Nuclear repulsion energy	210.735291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3063	10.37
2	A'	3076	3029	21.23
3	A'	3067	3020	12.88
4	A'	2983	2938	18.34
5	A'	2968	2923	39.79
6	A'	1681	1655	13.81
7	A'	1466	1444	7.41
8	A'	1454	1431	4.06
9	A'	1392	1370	4.55
10	A'	1380	1359	1.50
11	A'	1328	1308	1.13
12	A'	1125	1108	30.64
13	A'	1059	1043	32.38
14	A'	988	973	11.25
15	A'	892	878	23.03
16	A'	653	643	23.67
17	A'	425	419	10.33
18	A'	344	339	0.46
19	A'	269	265	0.41
20	A"	3034	2988	11.43
21	A"	3009	2963	18.67
22	A"	1451	1429	8.38
23	A"	1443	1421	5.39
24	A"	1043	1027	0.83
25	A"	1035	1019	0.64
26	A"	828	815	15.66
27	A"	432	425	3.92
28	A"	222	218	0.54
29	A"	158	156	0.30
30	A"	108	107	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-2.210	-1.058	0.000
H2	-2.709	-0.087	0.000
H3	-2.556	-1.615	0.880
H4	-2.556	-1.615	-0.880
C5	0.000	0.174	0.000
H6	-0.170	-1.895	0.000
C7	-0.714	-0.954	0.000
H8	-0.094	2.122	0.882
H9	-0.094	2.122	-0.882
C10	-0.470	1.591	0.000
Cl11	1.771	0.047	0.000
H12	-1.561	1.647	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0919	1.0974	1.0974	2.5302	2.2050	1.4990	3.9203	3.9203	3.1699	4.1316	2.7823
H2	1.0919		1.7701	1.7701	2.7213	3.1169	2.1745	3.5348	3.5348	2.7980	4.4818	2.0798
H3	1.0974	1.7701		1.7601	3.2416	2.5585	2.1454	4.4752	4.8095	3.9253	4.7181	3.5226
H4	1.0974	1.7701	1.7601		3.2416	2.5585	2.1454	4.8095	4.4752	3.9253	4.7181	3.5226
C5	2.5302	2.7213	3.2416	3.2416		2.0758	1.3350	2.1404	2.1404	1.4938	1.7755	2.1465
H6	2.2050	3.1169	2.5585	2.5585	2.0758		1.0874	4.1133	4.1133	3.4996	2.7459	3.8057
C7	1.4990	2.1745	2.1454	2.1454	1.3350	1.0874		3.2593	3.2593	2.5572	2.6796	2.7354
H8	3.9203	3.5348	4.4752	4.8095	2.1404	4.1133	3.2593		1.7634	1.0956	2.9255	1.7762
H9	3.9203	3.5348	4.8095	4.4752	2.1404	4.1133	3.2593	1.7634		1.0956	2.9255	1.7762
C10	3.1699	2.7980	3.9253	3.9253	1.4938	3.4996	2.5572	1.0956	1.0956		2.7217	1.0920
Cl11	4.1316	4.4818	4.7181	4.7181	1.7755	2.7459	2.6796	2.9255	2.9255	2.7217		3.6960
H12	2.7823	2.0798	3.5226	3.5226	2.1465	3.8057	2.7354	1.7762	1.7762	1.0920	3.6960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.353	C1	C7	H6	116.066
H2	C1	H3	107.902	H2	C1	H4	107.902
H2	C1	C7	113.193	H3	C1	H4	106.624
H3	C1	C7	110.478	H4	C1	C7	110.478
C5	C7	H6	117.581	C5	C10	H8	110.562
C5	C10	H9	110.562	C5	C10	H12	111.273
C7	C5	C10	129.290	C7	C5	Cl11	118.277
H8	C10	H9	107.178	H8	C10	H12	108.572
H9	C10	H12	108.572	C10	C5	Cl11	112.433

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.410
2	H	0.211
3	H	0.118
4	H	0.118
5	C	0.390
6	H	0.229
7	C	-0.332
8	H	0.166
9	H	0.166
10	C	-0.476
11	Cl	-0.379
12	H	0.197

	x	y	z	Total
	-2.127	0.206	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	12.608	1.448	0.000
y	1.448	10.822	0.000
z	0.000	0.000	7.508

<r²>	184.941
(<r²>)^1/2	13.599

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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