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	hartrees
Energy at 0K	-613.885324
Energy at 298.15K	-613.892208
Nuclear repulsion energy	209.890906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3061	7.53
2	A'	3149	3030	15.69
3	A'	3136	3017	10.78
4	A'	3058	2942	9.03
5	A'	3043	2928	21.90
6	A'	1737	1671	13.57
7	A'	1560	1501	12.88
8	A'	1550	1491	5.96
9	A'	1473	1417	9.13
10	A'	1458	1402	0.89
11	A'	1401	1348	2.52
12	A'	1172	1128	52.61
13	A'	1103	1061	13.05
14	A'	1014	976	12.48
15	A'	904	870	20.76
16	A'	666	641	22.59
17	A'	435	418	12.31
18	A'	353	340	0.42
19	A'	276	266	0.38
20	A"	3107	2989	9.50
21	A"	3084	2966	15.72
22	A"	1554	1495	12.21
23	A"	1546	1487	6.30
24	A"	1111	1068	0.15
25	A"	1101	1059	0.07
26	A"	877	843	28.11
27	A"	443	426	5.42
28	A"	232	223	0.50
29	A"	178	172	0.28
30	A"	119	114	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.240	-1.015	0.000
H2	-2.706	-0.028	0.000
H3	-2.594	-1.561	0.884
H4	-2.594	-1.561	-0.884
C5	0.000	0.168	0.000
H6	-0.215	-1.900	0.000
C7	-0.732	-0.944	0.000
H8	-0.065	2.123	0.886
H9	-0.065	2.123	-0.886
C10	-0.450	1.604	0.000
Cl11	1.783	0.015	0.000
H12	-1.541	1.671	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0922	1.0976	1.0976	2.5341	2.2100	1.5105	3.9197	3.9197	3.1730	4.1536	2.7760
H2	1.0922		1.7741	1.7741	2.7131	3.1162	2.1768	3.5187	3.5187	2.7841	4.4895	2.0598
H3	1.0976	1.7741		1.7685	3.2408	2.5602	2.1519	4.4685	4.8062	3.9241	4.7356	3.5127
H4	1.0976	1.7741	1.7685		3.2408	2.5602	2.1519	4.8062	4.4685	3.9241	4.7356	3.5127
C5	2.5341	2.7131	3.2408	3.2408		2.0797	1.3317	2.1466	2.1466	1.5047	1.7898	2.1520
H6	2.2100	3.1162	2.5602	2.5602	2.0797		1.0865	4.1219	4.1219	3.5122	2.7680	3.8090
C7	1.5105	2.1768	2.1519	2.1519	1.3317	1.0865		3.2611	3.2611	2.5639	2.6916	2.7374
H8	3.9197	3.5187	4.4685	4.8062	2.1466	4.1219	3.2611		1.7710	1.0960	2.9400	1.7791
H9	3.9197	3.5187	4.8062	4.4685	2.1466	4.1219	3.2611	1.7710		1.0960	2.9400	1.7791
C10	3.1730	2.7841	3.9241	3.9241	1.5047	3.5122	2.5639	1.0960	1.0960		2.7411	1.0925
Cl11	4.1536	4.4895	4.7356	4.7356	1.7898	2.7680	2.6916	2.9400	2.9400	2.7411		3.7135
H12	2.7760	2.0598	3.5127	3.5127	2.1520	3.8090	2.7374	1.7791	1.7791	1.0925	3.7135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.033	C1	C7	H6	115.675
H2	C1	H3	108.222	H2	C1	H4	108.222
H2	C1	C7	112.526	H3	C1	H4	107.332
H3	C1	C7	110.185	H4	C1	C7	110.185
C5	C7	H6	118.291	C5	C10	H8	110.266
C5	C10	H9	110.266	C5	C10	H12	110.908
C7	C5	C10	129.261	C7	C5	Cl11	118.413
H8	C10	H9	107.794	H8	C10	H12	108.765
H9	C10	H12	108.765	C10	C5	Cl11	112.326

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

using model chemistry: B3LYP/3-21G*

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	-0.607
2	H	0.203
3	H	0.212
4	H	0.212
5	C	-0.118
6	H	0.210
7	C	-0.151
8	H	0.224
9	H	0.224
10	C	-0.598
11	Cl	-0.023
12	H	0.210

	x	y	z	Total
	-2.245	0.204	0.000	2.254
CHELPG
AIM
ESP

	x	y	z
x	9.828	1.373	0.000
y	1.373	7.992	0.000
z	0.000	0.000	4.470

<r²>	185.955
(<r²>)^1/2	13.637

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

using model chemistry: B3LYP/3-21G*

States and conformations

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