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	hartrees
Energy at 0K	-614.933900
Energy at 298.15K	-614.940972
Nuclear repulsion energy	208.487650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3041	10.63
2	A'	3330	2999	35.80
3	A'	3313	2983	26.80
4	A'	3217	2897	25.79
5	A'	3204	2885	51.11
6	A'	1893	1704	15.91
7	A'	1649	1484	13.89
8	A'	1641	1477	12.90
9	A'	1585	1427	8.48
10	A'	1572	1415	0.49
11	A'	1495	1346	4.67
12	A'	1257	1132	54.91
13	A'	1190	1071	22.92
14	A'	1098	989	8.45
15	A'	967	870	21.75
16	A'	683	615	39.14
17	A'	444	400	16.63
18	A'	357	322	0.57
19	A'	277	250	0.61
20	A"	3294	2966	26.64
21	A"	3270	2944	35.83
22	A"	1639	1476	16.10
23	A"	1628	1466	5.81
24	A"	1197	1078	1.31
25	A"	1195	1076	0.33
26	A"	971	874	28.63
27	A"	480	432	8.18
28	A"	251	226	0.40
29	A"	178	160	0.41
30	A"	127	114	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-2.403	-0.620	0.000
H2	-2.715	0.414	0.000
H3	-2.830	-1.100	0.875
H4	-2.830	-1.100	-0.875
C5	0.000	0.183	0.000
H6	-0.553	-1.806	0.000
C7	-0.902	-0.790	0.000
H8	0.322	2.104	0.875
H9	0.322	2.104	-0.875
C10	-0.152	1.678	0.000
Cl11	1.778	-0.311	0.000
H12	-1.194	1.964	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0804	1.0848	1.0848	2.5339	2.1977	1.5112	3.9521	3.9521	3.2170	4.1923	2.8533
H2	1.0804		1.7523	1.7523	2.7247	3.0990	2.1765	3.5842	3.5842	2.8572	4.5505	2.1714
H3	1.0848	1.7523		1.7492	3.2277	2.5394	2.1400	4.4948	4.8235	3.9561	4.7557	3.5817
H4	1.0848	1.7523	1.7492		3.2277	2.5394	2.1400	4.8235	4.4948	3.9561	4.7557	3.5817
C5	2.5339	2.7247	3.2277	3.2277		2.0642	1.3260	2.1362	2.1362	1.5029	1.8448	2.1446
H6	2.1977	3.0990	2.5394	2.5394	2.0642		1.0746	4.1018	4.1018	3.5069	2.7689	3.8244
C7	1.5112	2.1765	2.1400	2.1400	1.3260	1.0746		3.2619	3.2619	2.5788	2.7216	2.7693
H8	3.9521	3.5842	4.4948	4.8235	2.1362	4.1018	3.2619		1.7507	1.0832	2.9527	1.7565
H9	3.9521	3.5842	4.8235	4.4948	2.1362	4.1018	3.2619	1.7507		1.0832	2.9527	1.7565
C10	3.2170	2.8572	3.9561	3.9561	1.5029	3.5069	2.5788	1.0832	1.0832		2.7711	1.0805
Cl11	4.1923	4.5505	4.7557	4.7557	1.8448	2.7689	2.7216	2.9527	2.9527	2.7711		3.7426
H12	2.8533	2.1714	3.5817	3.5817	2.1446	3.8244	2.7693	1.7565	1.7565	1.0805	3.7426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.404	C1	C7	H6	115.367
H2	C1	H3	108.045	H2	C1	H4	108.045
H2	C1	C7	113.193	H3	C1	H4	107.455
H3	C1	C7	109.958	H4	C1	C7	109.958
C5	C7	H6	118.229	C5	C10	H8	110.333
C5	C10	H9	110.333	C5	C10	H12	111.175
C7	C5	C10	131.351	C7	C5	Cl11	117.318
H8	C10	H9	107.824	H8	C10	H12	108.541
H9	C10	H12	108.541	C10	C5	Cl11	111.330

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

using model chemistry: HF/SDD

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	-0.611
2	H	0.183
3	H	0.199
4	H	0.199
5	C	0.028
6	H	0.223
7	C	-0.063
8	H	0.212
9	H	0.212
10	C	-0.602
11	Cl	-0.163
12	H	0.184

	x	y	z	Total
	-2.956	0.755	0.000	3.051
CHELPG
AIM
ESP

	x	y	z
x	10.104	1.056	0.000
y	1.056	7.382	0.000
z	0.000	0.000	4.468

<r²>	189.294
(<r²>)^1/2	13.758

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

using model chemistry: HF/SDD

States and conformations

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