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	hartrees
Energy at 0K	-609.920119
Energy at 298.15K	-609.926569
Nuclear repulsion energy	207.006821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3116	0.53
2	A'	3487	3112	0.20
3	A'	3445	3074	15.00
4	A'	3308	2952	0.01
5	A'	3302	2947	0.37
6	A'	1860	1660	8.74
7	A'	1672	1492	4.83
8	A'	1662	1483	4.72
9	A'	1570	1401	2.18
10	A'	1553	1386	2.37
11	A'	1435	1280	6.41
12	A'	1243	1109	47.07
13	A'	1163	1038	17.31
14	A'	1073	958	9.40
15	A'	992	885	7.48
16	A'	723	645	14.18
17	A'	453	404	5.99
18	A'	334	298	0.75
19	A'	260	232	0.91
20	A"	3459	3086	0.04
21	A"	3446	3075	0.08
22	A"	1664	1485	5.62
23	A"	1648	1471	3.81
24	A"	1152	1028	1.56
25	A"	1145	1022	0.05
26	A"	899	802	18.59
27	A"	439	392	0.66
28	A"	232	207	0.00
29	A"	132	118	0.01
30	A"	103	92	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	-0.950	0.000
H2	-2.731	0.061	0.000
H3	-2.672	-1.488	0.890
H4	-2.672	-1.488	-0.890
C5	0.000	0.172	0.000
H6	-0.282	-1.912	0.000
C7	-0.772	-0.928	0.000
H8	-0.009	2.157	0.892
H9	-0.009	2.157	-0.892
C10	-0.410	1.648	0.000
Cl11	1.811	-0.052	0.000
H12	-1.506	1.741	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0988	1.1037	1.1037	2.5616	2.2380	1.5304	3.9639	3.9639	3.2141	4.2103	2.8072
H2	1.0988		1.7878	1.7878	2.7332	3.1456	2.1945	3.5494	3.5494	2.8113	4.5433	2.0793
H3	1.1037	1.7878		1.7803	3.2696	2.5860	2.1718	4.5144	4.8536	3.9676	4.7910	3.5471
H4	1.1037	1.7878	1.7803		3.2696	2.5860	2.1718	4.8536	4.5144	3.9676	4.7910	3.5471
C5	2.5616	2.7332	3.2696	3.2696		2.1037	1.3442	2.1760	2.1760	1.5309	1.8248	2.1747
H6	2.2380	3.1456	2.5860	2.5860	2.1037		1.0997	4.1749	4.1749	3.5620	2.8001	3.8533
C7	1.5304	2.1945	2.1718	2.1718	1.3442	1.0997		3.3009	3.3009	2.6008	2.7276	2.7684
H8	3.9639	3.5494	4.5144	4.8536	2.1760	4.1749	3.3009		1.7846	1.1030	2.9978	1.7916
H9	3.9639	3.5494	4.8536	4.5144	2.1760	4.1749	3.3009	1.7846		1.1030	2.9978	1.7916
C10	3.2141	2.8113	3.9676	3.9676	1.5309	3.5620	2.6008	1.1030	1.1030		2.7963	1.1000
Cl11	4.2103	4.5433	4.7910	4.7910	1.8248	2.8001	2.7276	2.9978	2.9978	2.7963		3.7705
H12	2.8072	2.0793	3.5471	3.5471	2.1747	3.8533	2.7684	1.7916	1.7916	1.1000	3.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.895	C1	C7	H6	115.646
H2	C1	H3	108.529	H2	C1	H4	108.529
H2	C1	C7	112.119	H3	C1	H4	107.510
H3	C1	C7	110.013	H4	C1	C7	110.013
C5	C7	H6	118.459	C5	C10	H8	110.352
C5	C10	H9	110.352	C5	C10	H12	110.430
C7	C5	C10	129.416	C7	C5	Cl11	117.996
H8	C10	H9	107.983	H8	C10	H12	108.832
H9	C10	H12	108.832	C10	C5	Cl11	112.587

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

using model chemistry: B3LYP/STO-3G

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	-0.221
2	H	0.083
3	H	0.088
4	H	0.088
5	C	0.031
6	H	0.093
7	C	-0.073
8	H	0.096
9	H	0.096
10	C	-0.220
11	Cl	-0.151
12	H	0.090

	x	y	z	Total
	-2.455	0.327	0.000	2.477
CHELPG
AIM
ESP

	x	y	z
x	6.225	0.960	0.000
y	0.960	4.617	0.000
z	0.000	0.000	2.042

<r²>	189.092
(<r²>)^1/2	13.751

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

using model chemistry: B3LYP/STO-3G

States and conformations

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