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	hartrees
Energy at 0K	-612.069375
Energy at 298.15K	-612.076523
Nuclear repulsion energy	211.420865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3025	6.07
2	A'	3313	2990	19.66
3	A'	3291	2971	9.27
4	A'	3211	2898	10.30
5	A'	3198	2886	24.84
6	A'	1891	1707	12.97
7	A'	1668	1506	14.40
8	A'	1656	1494	6.78
9	A'	1592	1437	6.75
10	A'	1576	1423	0.40
11	A'	1514	1366	1.99
12	A'	1267	1143	56.61
13	A'	1186	1070	10.07
14	A'	1074	970	9.43
15	A'	954	861	20.63
16	A'	710	641	25.35
17	A'	468	422	12.79
18	A'	376	340	0.37
19	A'	297	268	0.43
20	A"	3259	2941	11.71
21	A"	3238	2922	18.50
22	A"	1662	1500	14.62
23	A"	1654	1493	4.49
24	A"	1214	1096	0.65
25	A"	1201	1084	0.25
26	A"	990	894	29.03
27	A"	498	450	7.25
28	A"	254	229	0.41
29	A"	172	155	0.26
30	A"	113	102	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.219	-1.035	0.000
H2	-2.703	-0.069	0.000
H3	-2.554	-1.582	0.875
H4	-2.554	-1.582	-0.875
C5	0.000	0.165	0.000
H6	-0.194	-1.879	0.000
C7	-0.713	-0.939	0.000
H8	-0.080	2.108	0.877
H9	-0.080	2.108	-0.877
C10	-0.460	1.597	0.000
Cl11	1.768	0.030	0.000
H12	-1.538	1.664	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0798	1.0855	1.0855	2.5228	2.1939	1.5095	3.9024	3.9024	3.1654	4.1273	2.7841
H2	1.0798		1.7544	1.7544	2.7127	3.0928	2.1712	3.5201	3.5201	2.7935	4.4719	2.0886
H3	1.0855	1.7544		1.7508	3.2160	2.5346	2.1381	4.4438	4.7767	3.9062	4.6957	3.5131
H4	1.0855	1.7544	1.7508		3.2160	2.5346	2.1381	4.7767	4.4438	3.9062	4.6957	3.5131
C5	2.5228	2.7127	3.2160	3.2160		2.0524	1.3135	2.1339	2.1339	1.5042	1.7733	2.1482
H6	2.1939	3.0928	2.5346	2.5346	2.0524		1.0737	4.0840	4.0840	3.4854	2.7374	3.7893
C7	1.5095	2.1712	2.1381	2.1381	1.3135	1.0737		3.2333	3.2333	2.5478	2.6635	2.7306
H8	3.9024	3.5201	4.4438	4.7767	2.1339	4.0840	3.2333		1.7531	1.0841	2.9161	1.7584
H9	3.9024	3.5201	4.7767	4.4438	2.1339	4.0840	3.2333	1.7531		1.0841	2.9161	1.7584
C10	3.1654	2.7935	3.9062	3.9062	1.5042	3.4854	2.5478	1.0841	1.0841		2.7240	1.0798
Cl11	4.1273	4.4719	4.6957	4.6957	1.7733	2.7374	2.6635	2.9161	2.9161	2.7240		3.6880
H12	2.7841	2.0886	3.5131	3.5131	2.1482	3.7893	2.7306	1.7584	1.7584	1.0798	3.6880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.535	C1	C7	H6	115.233
H2	C1	H3	108.241	H2	C1	H4	108.241
H2	C1	C7	112.922	H3	C1	H4	107.507
H3	C1	C7	109.882	H4	C1	C7	109.882
C5	C7	H6	118.232	C5	C10	H8	110.009
C5	C10	H9	110.009	C5	C10	H12	111.415
C7	C5	C10	129.309	C7	C5	Cl11	118.520
H8	C10	H9	107.915	H8	C10	H12	108.704
H9	C10	H12	108.704	C10	C5	Cl11	112.171

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.632	-0.021
2	H	0.219	0.036
3	H	0.226	0.038
4	H	0.226	0.038
5	C	-0.162	0.013
6	H	0.254	0.140
7	C	-0.196	-0.175
8	H	0.239	0.064
9	H	0.239	0.064
10	C	-0.609	-0.099
11	Cl	-0.029	-0.170
12	H	0.225	0.071

	x	y	z	Total
	-2.438	0.126	0.000	2.442
CHELPG	-2.519	0.140	0.000	2.523
AIM
ESP

	x	y	z
x	9.357	1.468	0.000
y	1.468	7.816	0.000
z	0.000	0.000	4.376

<r²>	184.297
(<r²>)^1/2	13.576

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

using model chemistry: HF/3-21G*

States and conformations

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