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	hartrees
Energy at 0K	-615.022819
Energy at 298.15K	-615.029971
Nuclear repulsion energy	211.766409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3020	9.98
2	A'	3307	2985	28.35
3	A'	3286	2966	18.11
4	A'	3200	2888	17.63
5	A'	3185	2875	40.00
6	A'	1905	1719	12.41
7	A'	1624	1466	7.87
8	A'	1613	1456	3.81
9	A'	1562	1410	3.18
10	A'	1552	1400	1.96
11	A'	1476	1333	1.51
12	A'	1255	1133	47.58
13	A'	1174	1060	21.66
14	A'	1085	979	7.48
15	A'	983	887	21.54
16	A'	723	653	27.20
17	A'	470	425	9.79
18	A'	374	338	0.35
19	A'	291	262	0.56
20	A"	3258	2941	19.97
21	A"	3235	2920	29.25
22	A"	1612	1455	9.13
23	A"	1604	1448	2.56
24	A"	1173	1059	2.71
25	A"	1166	1053	0.56
26	A"	956	863	16.44
27	A"	492	444	4.07
28	A"	253	228	0.17
29	A"	175	158	0.21
30	A"	126	114	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-2.197	-1.076	0.000
H2	-2.710	-0.124	0.000
H3	-2.523	-1.633	0.874
H4	-2.523	-1.633	-0.874
C5	0.000	0.171	0.000
H6	-0.156	-1.875	0.000
C7	-0.700	-0.946	0.000
H8	-0.103	2.114	0.876
H9	-0.103	2.114	-0.876
C10	-0.476	1.594	0.000
Cl11	1.759	0.054	0.000
H12	-1.555	1.650	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0811	1.0864	1.0864	2.5262	2.1919	1.5032	3.9151	3.9151	3.1761	4.1147	2.7999
H2	1.0811		1.7537	1.7537	2.7264	3.0966	2.1722	3.5463	3.5463	2.8184	4.4733	2.1167
H3	1.0864	1.7537		1.7479	3.2221	2.5344	2.1354	4.4606	4.7914	3.9197	4.6848	3.5320
H4	1.0864	1.7537	1.7479		3.2221	2.5344	2.1354	4.7914	4.4606	3.9197	4.6848	3.5320
C5	2.5262	2.7264	3.2221	3.2221		2.0517	1.3178	2.1338	2.1338	1.5000	1.7632	2.1461
H6	2.1919	3.0966	2.5344	2.5344	2.0517		1.0763	4.0843	4.0843	3.4831	2.7186	3.7920
C7	1.5032	2.1722	2.1354	2.1354	1.3178	1.0763		3.2382	3.2382	2.5491	2.6545	2.7328
H8	3.9151	3.5463	4.4606	4.7914	2.1338	4.0843	3.2382		1.7512	1.0849	2.9116	1.7585
H9	3.9151	3.5463	4.7914	4.4606	2.1338	4.0843	3.2382	1.7512		1.0849	2.9116	1.7585
C10	3.1761	2.8184	3.9197	3.9197	1.5000	3.4831	2.5491	1.0849	1.0849		2.7139	1.0810
Cl11	4.1147	4.4733	4.6848	4.6848	1.7632	2.7186	2.6545	2.9116	2.9116	2.7139		3.6786
H12	2.7999	2.1167	3.5320	3.5320	2.1461	3.7920	2.7328	1.7585	1.7585	1.0810	3.6786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	127.025	C1	C7	H6	115.364
H2	C1	H3	108.008	H2	C1	H4	108.008
H2	C1	C7	113.383	H3	C1	H4	107.110
H3	C1	C7	110.055	H4	C1	C7	110.055
C5	C7	H6	117.611	C5	C10	H8	110.245
C5	C10	H9	110.245	C5	C10	H12	111.470
C7	C5	C10	129.439	C7	C5	Cl11	118.273
H8	C10	H9	107.634	H8	C10	H12	108.571
H9	C10	H12	108.571	C10	C5	Cl11	112.289

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

using model chemistry: HF/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
1	C	-0.360	0.069
2	H	0.124	0.005
3	H	0.134	0.011
4	H	0.134	0.011
5	C	-0.124	0.039
6	H	0.156	0.119
7	C	-0.095	-0.171
8	H	0.146	0.044
9	H	0.146	0.044
10	C	-0.333	-0.041
11	Cl	-0.056	-0.181
12	H	0.129	0.050

	x	y	z	Total
	-2.356	0.115	0.000	2.358
CHELPG
AIM
ESP

	x	y	z
x	9.638	1.480	0.000
y	1.480	8.297	0.000
z	0.000	0.000	4.891

<r²>	183.631
(<r²>)^1/2	13.551

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

using model chemistry: HF/6-31G**

States and conformations

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