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	hartrees
Energy at 0K	-616.742794
Energy at 298.15K	-616.749678
Nuclear repulsion energy	210.788660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3072	7.77
2	A'	3159	3048	12.73
3	A'	3148	3038	11.31
4	A'	3049	2942	14.27
5	A'	3036	2930	30.56
6	A'	1751	1689	13.37
7	A'	1461	1410	7.84
8	A'	1450	1400	4.71
9	A'	1397	1348	8.91
10	A'	1393	1344	0.10
11	A'	1330	1283	1.42
12	A'	1153	1113	25.44
13	A'	1078	1041	49.58
14	A'	1009	974	10.99
15	A'	921	889	14.41
16	A'	682	658	21.04
17	A'	440	425	8.89
18	A'	345	333	0.55
19	A'	265	256	0.35
20	A"	3120	3011	7.34
21	A"	3097	2989	13.29
22	A"	1449	1398	9.73
23	A"	1439	1389	5.65
24	A"	1048	1011	0.10
25	A"	1043	1006	0.08
26	A"	851	821	17.69
27	A"	447	431	4.12
28	A"	233	225	0.42
29	A"	175	169	0.35
30	A"	139	134	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-1.107	0.000
H2	-2.709	-0.143	0.000
H3	-2.519	-1.675	0.884
H4	-2.519	-1.675	-0.884
C5	0.000	0.176	0.000
H6	-0.120	-1.900	0.000
C7	-0.693	-0.968	0.000
H8	-0.136	2.125	0.886
H9	-0.136	2.125	-0.886
C10	-0.502	1.582	0.000
Cl11	1.765	0.084	0.000
H12	-1.600	1.615	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0983	1.1034	1.1034	2.5321	2.2102	1.4961	3.9266	3.9266	3.1713	4.1237	2.7839
H2	1.0983		1.7793	1.7793	2.7275	3.1291	2.1781	3.5419	3.5419	2.8008	4.4796	2.0784
H3	1.1034	1.7793		1.7682	3.2491	2.5669	2.1484	4.4852	4.8220	3.9321	4.7151	3.5289
H4	1.1034	1.7793	1.7682		3.2491	2.5669	2.1484	4.8220	4.4852	3.9321	4.7151	3.5289
C5	2.5321	2.7275	3.2491	3.2491		2.0804	1.3382	2.1447	2.1447	1.4931	1.7676	2.1518
H6	2.2102	3.1291	2.5669	2.5669	2.0804		1.0943	4.1216	4.1216	3.5039	2.7371	3.8145
C7	1.4961	2.1781	2.1484	2.1484	1.3382	1.0943		3.2653	3.2653	2.5579	2.6741	2.7381
H8	3.9266	3.5419	4.4852	4.8220	2.1447	4.1216	3.2653		1.7730	1.1018	2.9266	1.7855
H9	3.9266	3.5419	4.8220	4.4852	2.1447	4.1216	3.2653	1.7730		1.1018	2.9266	1.7855
C10	3.1713	2.8008	3.9321	3.9321	1.4931	3.5039	2.5579	1.1018	1.1018		2.7179	1.0982
Cl11	4.1237	4.4796	4.7151	4.7151	1.7676	2.7371	2.6741	2.9266	2.9266	2.7179		3.6972
H12	2.7839	2.0784	3.5289	3.5289	2.1518	3.8145	2.7381	1.7855	1.7855	1.0982	3.6972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.513	C1	C7	H6	116.269
H2	C1	H3	107.820	H2	C1	H4	107.820
H2	C1	C7	113.291	H3	C1	H4	106.491
H3	C1	C7	110.567	H4	C1	C7	110.567
C5	C7	H6	117.217	C5	C10	H8	110.585
C5	C10	H9	110.585	C5	C10	H12	111.370
C7	C5	C10	129.145	C7	C5	Cl11	118.197
H8	C10	H9	107.145	H8	C10	H12	108.512
H9	C10	H12	108.512	C10	C5	Cl11	112.658

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

using model chemistry: B3PW91/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	-0.040
2	H	0.043
3	H	0.063
4	H	0.063
5	C	-0.251
6	H	0.024
7	C	-0.012
8	H	0.071
9	H	0.071
10	C	0.018
11	Cl	-0.100
12	H	0.049

	x	y	z	Total
	-2.064	0.185	0.000	2.072
CHELPG
AIM
ESP

<r²>	184.284
(<r²>)^1/2	13.575

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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