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	hartrees
Energy at 0K	-41.713499
Energy at 298.15K	-41.720185
Nuclear repulsion energy	89.901811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3066	14.57
2	A'	3147	3039	30.13
3	A'	3134	3027	21.32
4	A'	3053	2948	19.83
5	A'	3038	2934	41.58
6	A'	1736	1677	13.37
7	A'	1493	1442	9.67
8	A'	1482	1431	5.31
9	A'	1420	1372	5.69
10	A'	1410	1362	1.23
11	A'	1335	1290	2.54
12	A'	1140	1101	36.56
13	A'	1071	1035	42.80
14	A'	997	963	10.60
15	A'	906	874	21.29
16	A'	656	633	28.69
17	A'	421	407	9.10
18	A'	335	324	0.34
19	A'	262	253	0.38
20	A"	3110	3004	24.39
21	A"	3085	2979	33.47
22	A"	1484	1433	12.55
23	A"	1472	1421	5.59
24	A"	1057	1021	0.99
25	A"	1045	1009	0.37
26	A"	856	827	30.85
27	A"	409	395	5.85
28	A"	223	215	0.77
29	A"	156	150	0.37
30	A"	123	119	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.159	-2.153	0.000
H2	-0.941	-2.173	0.000
H3	0.512	-2.709	0.888
H4	0.512	-2.709	-0.888
C5	0.000	0.409	0.000
H6	1.821	-0.654	0.000
C7	0.730	-0.741	0.000
H8	-1.820	1.177	0.891
H9	-1.820	1.177	-0.891
C10	-1.508	0.604	0.000
Cl11	0.891	1.969	0.000
H12	-2.032	-0.364	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.1001	1.1061	1.1061	2.5667	2.2379	1.5230	3.9747	3.9747	3.2215	4.1865	2.8287
H2	1.1001		1.7855	1.7855	2.7477	3.1519	2.2005	3.5758	3.5758	2.8340	4.5290	2.1124
H3	1.1061	1.7855		1.7770	3.2823	2.5934	2.1703	4.5322	4.8689	3.9806	4.7770	3.5724
H4	1.1061	1.7855	1.7770		3.2823	2.5934	2.1703	4.8689	4.5322	3.9806	4.7770	3.5724
C5	2.5667	2.7477	3.2823	3.2823		2.1088	1.3622	2.1671	2.1671	1.5201	1.7970	2.1741
H6	2.2379	3.1519	2.5934	2.5934	2.1088		1.0945	4.1721	4.1721	3.5586	2.7833	3.8642
C7	1.5230	2.2005	2.1703	2.1703	1.3622	1.0945		3.3130	3.3130	2.6109	2.7150	2.7879
H8	3.9747	3.5758	4.5322	4.8689	2.1671	4.1721	3.3130		1.7813	1.1042	2.9620	1.7924
H9	3.9747	3.5758	4.8689	4.5322	2.1671	4.1721	3.3130	1.7813		1.1042	2.9620	1.7924
C10	3.2215	2.8340	3.9806	3.9806	1.5201	3.5586	2.6109	1.1042	1.1042		2.7602	1.1010
Cl11	4.1865	4.5290	4.7770	4.7770	1.7970	2.7833	2.7150	2.9620	2.9620	2.7602		3.7404
H12	2.8287	2.1124	3.5724	3.5724	2.1741	3.8642	2.7879	1.7924	1.7924	1.1010	3.7404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.561	C1	C7	H6	116.570
H2	C1	H3	108.058	H2	C1	H4	108.058
H2	C1	C7	113.057	H3	C1	H4	106.889
H3	C1	C7	110.276	H4	C1	C7	110.276
C5	C7	H6	117.869	C5	C10	H8	110.327
C5	C10	H9	110.327	C5	C10	H12	111.077
C7	C5	C10	129.792	C7	C5	Cl11	117.843
H8	C10	H9	107.536	H8	C10	H12	108.740
H9	C10	H12	108.740	C10	C5	Cl11	112.365

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

using model chemistry: B3LYP/CEP-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	-0.494
2	H	0.172
3	H	0.153
4	H	0.153
5	C	-0.135
6	H	0.305
7	C	-0.220
8	H	0.161
9	H	0.161
10	C	-0.252
11	Cl	-0.160
12	H	0.156

	x	y	z	Total
	-1.172	-1.956	0.000	2.280
CHELPG
AIM
ESP

	x	y	z
x	7.920	-0.161	0.000
y	-0.161	11.572	0.000
z	0.000	0.000	4.873

<r²>	131.586
(<r²>)^1/2	11.471

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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