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	hartrees
Energy at 0K	-616.713517
Energy at 298.15K	-616.720392
Nuclear repulsion energy	211.001731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3056	10.15
2	A'	3165	3028	17.92
3	A'	3155	3018	13.43
4	A'	3063	2930	13.88
5	A'	3049	2917	30.12
6	A'	1757	1681	12.96
7	A'	1520	1454	9.55
8	A'	1508	1442	4.71
9	A'	1445	1382	7.08
10	A'	1434	1372	1.99
11	A'	1366	1306	1.90
12	A'	1167	1116	35.19
13	A'	1098	1050	38.10
14	A'	1023	978	10.39
15	A'	930	890	17.81
16	A'	684	654	23.18
17	A'	441	422	9.06
18	A'	350	335	0.39
19	A'	273	261	0.47
20	A"	3126	2991	10.46
21	A"	3103	2968	17.47
22	A"	1506	1441	10.72
23	A"	1497	1432	4.66
24	A"	1076	1029	0.04
25	A"	1066	1020	0.10
26	A"	857	820	21.01
27	A"	447	428	3.82
28	A"	233	223	0.34
29	A"	174	166	0.28
30	A"	132	126	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.182	-1.109	0.000
H2	-2.707	-0.150	0.000
H3	-2.515	-1.674	0.881
H4	-2.515	-1.674	-0.881
C5	0.000	0.175	0.000
H6	-0.126	-1.898	0.000
C7	-0.691	-0.968	0.000
H8	-0.140	2.122	0.883
H9	-0.140	2.122	-0.883
C10	-0.502	1.582	0.000
Cl11	1.764	0.086	0.000
H12	-1.595	1.615	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0928	1.0979	1.0979	2.5319	2.2020	1.4977	3.9229	3.9229	3.1725	4.1232	2.7866
H2	1.0928		1.7700	1.7700	2.7263	3.1166	2.1752	3.5399	3.5399	2.8040	4.4773	2.0864
H3	1.0979	1.7700		1.7615	3.2432	2.5557	2.1449	4.4775	4.8122	3.9278	4.7098	3.5267
H4	1.0979	1.7700	1.7615		3.2432	2.5557	2.1449	4.8122	4.4775	3.9278	4.7098	3.5267
C5	2.5319	2.7263	3.2432	3.2432		2.0769	1.3355	2.1425	2.1425	1.4943	1.7665	2.1486
H6	2.2020	3.1166	2.5557	2.5557	2.0769		1.0883	4.1160	4.1160	3.5006	2.7403	3.8075
C7	1.4977	2.1752	2.1449	2.1449	1.3355	1.0883		3.2604	3.2604	2.5570	2.6717	2.7362
H8	3.9229	3.5399	4.4775	4.8122	2.1425	4.1160	3.2604		1.7656	1.0963	2.9246	1.7754
H9	3.9229	3.5399	4.8122	4.4775	2.1425	4.1160	3.2604	1.7656		1.0963	2.9246	1.7754
C10	3.1725	2.8040	3.9278	3.9278	1.4943	3.5006	2.5570	1.0963	1.0963		2.7161	1.0929
Cl11	4.1232	4.4773	4.7098	4.7098	1.7665	2.7403	2.6717	2.9246	2.9246	2.7161		3.6907
H12	2.7866	2.0864	3.5267	3.5267	2.1486	3.8075	2.7362	1.7754	1.7754	1.0929	3.6907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.574	C1	C7	H6	115.846
H2	C1	H3	107.793	H2	C1	H4	107.793
H2	C1	C7	113.284	H3	C1	H4	106.686
H3	C1	C7	110.507	H4	C1	C7	110.507
C5	C7	H6	117.579	C5	C10	H8	110.655
C5	C10	H9	110.655	C5	C10	H12	111.355
C7	C5	C10	129.194	C7	C5	Cl11	118.265
H8	C10	H9	107.270	H8	C10	H12	108.386
H9	C10	H12	108.386	C10	C5	Cl11	112.541

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.557	-0.154
2	H	0.179	0.067
3	H	0.188	0.069
4	H	0.188	0.069
5	C	-0.060	-0.001
6	H	0.180	0.102
7	C	-0.115	-0.082
8	H	0.201	0.109
9	H	0.201	0.109
10	C	-0.549	-0.258
11	Cl	-0.041	-0.139
12	H	0.186	0.110

	x	y	z	Total
	-2.149	0.133	0.000	2.153
CHELPG
AIM
ESP	-2.252	0.172	0.000	2.259

<r²>	184.023
(<r²>)^1/2	13.565

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

using model chemistry: B3PW91/6-31G*

States and conformations

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