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	hartrees
Energy at 0K	-616.824286
Energy at 298.15K	-616.831154
Nuclear repulsion energy	210.262728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3057	10.34
2	A'	3150	3025	20.56
3	A'	3138	3013	15.00
4	A'	3055	2934	14.04
5	A'	3040	2919	31.49
6	A'	1747	1678	12.69
7	A'	1525	1465	7.86
8	A'	1515	1454	3.59
9	A'	1452	1394	4.16
10	A'	1439	1382	1.42
11	A'	1372	1317	2.23
12	A'	1164	1117	39.29
13	A'	1097	1053	29.29
14	A'	1018	978	10.08
15	A'	921	885	20.89
16	A'	674	647	24.55
17	A'	436	419	10.13
18	A'	350	336	0.41
19	A'	273	262	0.49
20	A"	3108	2985	12.93
21	A"	3084	2962	20.64
22	A"	1512	1452	8.46
23	A"	1503	1444	4.36
24	A"	1083	1040	0.08
25	A"	1072	1029	0.14
26	A"	859	825	18.17
27	A"	444	426	3.03
28	A"	233	223	0.24
29	A"	177	170	0.21
30	A"	133	128	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-2.219	-1.054	0.000
H2	-2.719	-0.082	0.000
H3	-2.566	-1.610	0.881
H4	-2.566	-1.610	-0.881
C5	0.000	0.175	0.000
H6	-0.181	-1.895	0.000
C7	-0.720	-0.950	0.000
H8	-0.087	2.130	0.883
H9	-0.087	2.130	-0.883
C10	-0.464	1.600	0.000
Cl11	1.775	0.038	0.000
H12	-1.555	1.662	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0928	1.0980	1.0980	2.5367	2.2043	1.5029	3.9322	3.9322	3.1819	4.1408	2.7956
H2	1.0928		1.7704	1.7704	2.7313	3.1186	2.1794	3.5497	3.5497	2.8136	4.4960	2.0967
H3	1.0980	1.7704		1.7619	3.2475	2.5576	2.1494	4.4870	4.8212	3.9370	4.7261	3.5360
H4	1.0980	1.7704	1.7619		3.2475	2.5576	2.1494	4.8212	4.4870	3.9370	4.7261	3.5360
C5	2.5367	2.7313	3.2475	3.2475		2.0780	1.3354	2.1470	2.1470	1.4987	1.7806	2.1514
H6	2.2043	3.1186	2.5576	2.5576	2.0780		1.0878	4.1219	4.1219	3.5065	2.7503	3.8127
C7	1.5029	2.1794	2.1494	2.1494	1.3354	1.0878		3.2657	3.2657	2.5626	2.6834	2.7417
H8	3.9322	3.5497	4.4870	4.8212	2.1470	4.1219	3.2657		1.7653	1.0963	2.9372	1.7757
H9	3.9322	3.5497	4.8212	4.4870	2.1470	4.1219	3.2657	1.7653		1.0963	2.9372	1.7757
C10	3.1819	2.8136	3.9370	3.9370	1.4987	3.5065	2.5626	1.0963	1.0963		2.7305	1.0929
Cl11	4.1408	4.4960	4.7261	4.7261	1.7806	2.7503	2.6834	2.9372	2.9372	2.7305		3.7053
H12	2.7956	2.0967	3.5360	3.5360	2.1514	3.8127	2.7417	1.7757	1.7757	1.0929	3.7053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.598	C1	C7	H6	115.682
H2	C1	H3	107.821	H2	C1	H4	107.821
H2	C1	C7	113.255	H3	C1	H4	106.695
H3	C1	C7	110.491	H4	C1	C7	110.491
C5	C7	H6	117.721	C5	C10	H8	110.697
C5	C10	H9	110.697	C5	C10	H12	111.264
C7	C5	C10	129.346	C7	C5	Cl11	118.195
H8	C10	H9	107.243	H8	C10	H12	108.404
H9	C10	H12	108.404	C10	C5	Cl11	112.460

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.488	0.046	-0.116
2	H	0.157	0.010	0.054
3	H	0.165	0.017	0.057
4	H	0.165	0.017	0.057
5	C	-0.027	0.022	-0.002
6	H	0.151	0.104	0.093
7	C	-0.090	-0.151	-0.072
8	H	0.177	0.046	0.094
9	H	0.177	0.046	0.094
10	C	-0.486	-0.049	-0.208
11	Cl	-0.064	-0.158	-0.146
12	H	0.163	0.051	0.095

	x	y	z	Total
	-2.172	0.184	0.000	2.180
CHELPG	-2.250	0.205	0.000	2.259
AIM
ESP	-2.273	0.223	0.000	2.284

	x	y	z
x	10.196	1.412	0.000
y	1.412	8.501	0.000
z	0.000	0.000	4.927

<r²>	185.407
(<r²>)^1/2	13.616

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

using model chemistry: B3LYP/6-31G*

States and conformations

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