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	hartrees
Energy at 0K	-616.924505
Energy at 298.15K	-616.931390
HF Energy	-616.924505
Nuclear repulsion energy	211.145097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3057	6.78
2	A'	3122	3020	19.06
3	A'	3110	3009	10.66
4	A'	3032	2934	13.54
5	A'	3019	2921	31.43
6	A'	1724	1668	13.02
7	A'	1495	1446	7.97
8	A'	1485	1437	4.77
9	A'	1424	1378	5.47
10	A'	1413	1367	0.80
11	A'	1359	1315	0.90
12	A'	1152	1114	34.10
13	A'	1082	1047	29.08
14	A'	1007	974	10.49
15	A'	910	880	21.12
16	A'	671	649	22.04
17	A'	435	421	9.14
18	A'	346	334	0.41
19	A'	268	259	0.40
20	A"	3078	2978	9.12
21	A"	3056	2956	15.37
22	A"	1483	1435	9.31
23	A"	1474	1426	5.63
24	A"	1069	1034	0.46
25	A"	1066	1031	1.32
26	A"	860	832	15.42
27	A"	448	434	3.95
28	A"	231	224	0.54
29	A"	170	165	0.24
30	A"	134	129	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-2.202	-1.072	0.000
H2	-2.706	-0.108	0.000
H3	-2.537	-1.629	0.877
H4	-2.537	-1.629	-0.877
C5	0.000	0.171	0.000
H6	-0.163	-1.891	0.000
C7	-0.706	-0.954	0.000
H8	-0.109	2.114	0.879
H9	-0.109	2.114	-0.879
C10	-0.481	1.586	0.000
Cl11	1.768	0.059	0.000
H12	-1.568	1.634	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0875	1.0924	1.0924	2.5278	2.1969	1.5002	3.9114	3.9114	3.1660	4.1279	2.7785
H2	1.0875		1.7638	1.7638	2.7202	3.1055	2.1713	3.5289	3.5289	2.7965	4.4775	2.0807
H3	1.0924	1.7638		1.7549	3.2321	2.5447	2.1401	4.4616	4.7949	3.9160	4.7074	3.5149
H4	1.0924	1.7638	1.7549		3.2321	2.5447	2.1401	4.7949	4.4616	3.9160	4.7074	3.5149
C5	2.5278	2.7202	3.2321	3.2321		2.0680	1.3274	2.1361	2.1361	1.4953	1.7720	2.1446
H6	2.1969	3.1055	2.5447	2.5447	2.0680		1.0832	4.1010	4.1010	3.4918	2.7448	3.7944
C7	1.5002	2.1713	2.1401	2.1401	1.3274	1.0832		3.2466	3.2466	2.5498	2.6736	2.7271
H8	3.9114	3.5289	4.4616	4.7949	2.1361	4.1010	3.2466		1.7585	1.0909	2.9195	1.7694
H9	3.9114	3.5289	4.7949	4.4616	2.1361	4.1010	3.2466	1.7585		1.0909	2.9195	1.7694
C10	3.1660	2.7965	3.9160	3.9160	1.4953	3.4918	2.5498	1.0909	1.0909		2.7191	1.0877
Cl11	4.1279	4.4775	4.7074	4.7074	1.7720	2.7448	2.6736	2.9195	2.9195	2.7191		3.6893
H12	2.7785	2.0807	3.5149	3.5149	2.1446	3.7944	2.7271	1.7694	1.7694	1.0877	3.6893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.639	C1	C7	H6	115.562
H2	C1	H3	108.023	H2	C1	H4	108.023
H2	C1	C7	113.122	H3	C1	H4	106.879
H3	C1	C7	110.281	H4	C1	C7	110.281
C5	C7	H6	117.799	C5	C10	H8	110.398
C5	C10	H9	110.398	C5	C10	H12	111.273
C7	C5	C10	129.098	C7	C5	Cl11	118.522
H8	C10	H9	107.418	H8	C10	H12	108.623
H9	C10	H12	108.623	C10	C5	Cl11	112.380

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

using model chemistry: B3LYPultrafine/aug-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	-0.615
2	H	0.265
3	H	0.168
4	H	0.168
5	C	0.457
6	H	0.295
7	C	-0.376
8	H	0.213
9	H	0.213
10	C	-0.696
11	Cl	-0.345
12	H	0.252

	x	y	z
x	12.260	1.394	0.000
y	1.394	10.497	0.000
z	0.000	0.000	7.358

<r²>	184.550
(<r²>)^1/2	13.585

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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