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	hartrees
Energy at 0K	-616.492375
Energy at 298.15K	-616.499147
Nuclear repulsion energy	210.723822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3072	8.20
2	A'	3059	3038	16.60
3	A'	3052	3031	11.41
4	A'	2969	2948	13.70
5	A'	2956	2936	29.47
6	A'	1677	1666	13.63
7	A'	1441	1431	7.97
8	A'	1430	1420	4.49
9	A'	1366	1357	8.48
10	A'	1357	1348	1.61
11	A'	1306	1297	0.90
12	A'	1119	1111	26.89
13	A'	1050	1043	41.96
14	A'	981	974	11.85
15	A'	894	887	17.32
16	A'	661	657	20.03
17	A'	428	425	8.43
18	A'	337	335	0.50
19	A'	262	260	0.38
20	A"	3022	3001	8.32
21	A"	2999	2979	14.34
22	A"	1427	1418	8.97
23	A"	1418	1408	6.04
24	A"	1025	1017	0.23
25	A"	1018	1011	0.39
26	A"	822	816	17.63
27	A"	435	432	3.51
28	A"	226	224	0.52
29	A"	170	169	0.33
30	A"	131	130	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-2.188	-1.100	0.000
H2	-2.707	-0.135	0.000
H3	-2.527	-1.666	0.882
H4	-2.527	-1.666	-0.882
C5	0.000	0.175	0.000
H6	-0.129	-1.902	0.000
C7	-0.696	-0.968	0.000
H8	-0.132	2.124	0.884
H9	-0.132	2.124	-0.884
C10	-0.499	1.582	0.000
Cl11	1.767	0.081	0.000
H12	-1.595	1.617	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0965	1.1016	1.1016	2.5325	2.2097	1.4978	3.9247	3.9247	3.1699	4.1281	2.7814
H2	1.0965		1.7765	1.7765	2.7246	3.1258	2.1769	3.5371	3.5371	2.7967	4.4796	2.0746
H3	1.1016	1.7765		1.7648	3.2489	2.5668	2.1493	4.4831	4.8186	3.9296	4.7197	3.5250
H4	1.1016	1.7765	1.7648		3.2489	2.5668	2.1493	4.8186	4.4831	3.9296	4.7197	3.5250
C5	2.5325	2.7246	3.2489	3.2489		2.0806	1.3384	2.1440	2.1440	1.4929	1.7700	2.1505
H6	2.2097	3.1258	2.5668	2.5668	2.0806		1.0923	4.1213	4.1213	3.5033	2.7433	3.8122
C7	1.4978	2.1769	2.1493	2.1493	1.3384	1.0923		3.2650	3.2650	2.5579	2.6776	2.7373
H8	3.9247	3.5371	4.4831	4.8186	2.1440	4.1213	3.2650		1.7687	1.1000	2.9263	1.7831
H9	3.9247	3.5371	4.8186	4.4831	2.1440	4.1213	3.2650	1.7687		1.1000	2.9263	1.7831
C10	3.1699	2.7967	3.9296	3.9296	1.4929	3.5033	2.5579	1.1000	1.1000		2.7185	1.0968
Cl11	4.1281	4.4796	4.7197	4.7197	1.7700	2.7433	2.6776	2.9263	2.9263	2.7185		3.6970
H12	2.7814	2.0746	3.5250	3.5250	2.1505	3.8122	2.7373	1.7831	1.7831	1.0968	3.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.394	C1	C7	H6	116.231
H2	C1	H3	107.837	H2	C1	H4	107.837
H2	C1	C7	113.188	H3	C1	H4	106.448
H3	C1	C7	110.624	H4	C1	C7	110.624
C5	C7	H6	117.375	C5	C10	H8	110.646
C5	C10	H9	110.646	C5	C10	H12	111.360
C7	C5	C10	129.142	C7	C5	Cl11	118.286
H8	C10	H9	107.017	H8	C10	H12	108.517
H9	C10	H12	108.517	C10	C5	Cl11	112.573

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.272
2	H	0.094
3	H	0.108
4	H	0.108
5	C	0.050
6	H	0.109
7	C	-0.113
8	H	0.116
9	H	0.116
10	C	-0.269
11	Cl	-0.139
12	H	0.093

	x	y	z	Total
	-2.010	0.189	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	11.810	1.479	0.000
y	1.479	10.160	0.000
z	0.000	0.000	6.352

<r²>	184.807
(<r²>)^1/2	13.594

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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