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	hartrees
Energy at 0K	-616.800847
Energy at 298.15K	-616.807739
Nuclear repulsion energy	211.395207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3071	9.25
2	A'	3173	3050	11.89
3	A'	3164	3041	10.12
4	A'	3059	2941	12.91
5	A'	3050	2931	29.50
6	A'	1764	1696	13.20
7	A'	1461	1404	7.26
8	A'	1448	1392	4.22
9	A'	1394	1340	9.07
10	A'	1393	1339	0.07
11	A'	1322	1271	1.58
12	A'	1155	1110	22.79
13	A'	1080	1038	52.91
14	A'	1010	970	10.46
15	A'	924	889	12.94
16	A'	684	657	21.08
17	A'	442	425	8.49
18	A'	342	328	0.60
19	A'	272	261	0.39
20	A"	3132	3010	7.22
21	A"	3110	2990	13.19
22	A"	1447	1391	9.18
23	A"	1435	1380	5.69
24	A"	1045	1005	0.14
25	A"	1041	1001	0.09
26	A"	850	817	16.68
27	A"	447	430	3.87
28	A"	234	225	0.41
29	A"	174	167	0.35
30	A"	141	136	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.171	-1.114	0.000
H2	-2.697	-0.152	0.000
H3	-2.505	-1.682	0.882
H4	-2.505	-1.682	-0.882
C5	0.000	0.175	0.000
H6	-0.108	-1.897	0.000
C7	-0.686	-0.970	0.000
H8	-0.146	2.117	0.885
H9	-0.146	2.117	-0.885
C10	-0.509	1.575	0.000
Cl11	1.759	0.093	0.000
H12	-1.605	1.601	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0961	1.1011	1.1011	2.5250	2.2072	1.4924	3.9144	3.9144	3.1608	4.1115	2.7731
H2	1.0961		1.7760	1.7760	2.7172	3.1227	2.1718	3.5275	3.5275	2.7876	4.4634	2.0657
H3	1.1011	1.7760		1.7648	3.2407	2.5638	2.1436	4.4716	4.8081	3.9199	4.7025	3.5161
H4	1.1011	1.7760	1.7648		3.2407	2.5638	2.1436	4.8081	4.4716	3.9199	4.7025	3.5161
C5	2.5250	2.7172	3.2407	3.2407		2.0753	1.3352	2.1386	2.1386	1.4892	1.7611	2.1465
H6	2.2072	3.1227	2.5638	2.5638	2.0753		1.0922	4.1105	4.1105	3.4951	2.7289	3.8049
C7	1.4924	2.1718	2.1436	2.1436	1.3352	1.0922		3.2566	3.2566	2.5513	2.6662	2.7306
H8	3.9144	3.5275	4.4716	4.8081	2.1386	4.1105	3.2566		1.7696	1.0995	2.9165	1.7828
H9	3.9144	3.5275	4.8081	4.4716	2.1386	4.1105	3.2566	1.7696		1.0995	2.9165	1.7828
C10	3.1608	2.7876	3.9199	3.9199	1.4892	3.4951	2.5513	1.0995	1.0995		2.7093	1.0960
Cl11	4.1115	4.4634	4.7025	4.7025	1.7611	2.7289	2.6662	2.9165	2.9165	2.7093		3.6864
H12	2.7731	2.0657	3.5161	3.5161	2.1465	3.8049	2.7306	1.7828	1.7828	1.0960	3.6864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.409	C1	C7	H6	116.440
H2	C1	H3	107.856	H2	C1	H4	107.856
H2	C1	C7	113.179	H3	C1	H4	106.519
H3	C1	C7	110.578	H4	C1	C7	110.578
C5	C7	H6	117.151	C5	C10	H8	110.501
C5	C10	H9	110.501	C5	C10	H12	111.355
C7	C5	C10	129.111	C7	C5	Cl11	118.226
H8	C10	H9	107.171	H8	C10	H12	108.593
H9	C10	H12	108.593	C10	C5	Cl11	112.663

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

using model chemistry: B1B95/cc-pVDZ

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	-0.001
2	H	0.031
3	H	0.052
4	H	0.052
5	C	-0.261
6	H	0.009
7	C	-0.001
8	H	0.060
9	H	0.060
10	C	0.057
11	Cl	-0.096
12	H	0.037

	x	y	z	Total
	-2.029	0.176	0.000	2.036
CHELPG
AIM
ESP

	x	y	z
x	10.440	1.445	0.000
y	1.445	9.034	0.000
z	0.000	0.000	5.140

<r²>	183.321
(<r²>)^1/2	13.540

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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