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	hartrees
Energy at 0K	-616.822511
Energy at 298.15K	-616.829464
Nuclear repulsion energy	213.906257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3053	13.75
2	A'	3171	3038	6.33
3	A'	3166	3034	6.26
4	A'	3062	2934	20.15
5	A'	3056	2929	25.51
6	A'	1774	1700	13.14
7	A'	1467	1406	8.99
8	A'	1457	1396	1.66
9	A'	1399	1340	2.85
10	A'	1396	1338	2.96
11	A'	1307	1252	25.64
12	A'	1173	1124	33.04
13	A'	1129	1082	4.25
14	A'	1031	988	18.80
15	A'	914	876	26.09
16	A'	625	599	25.46
17	A'	529	507	0.35
18	A'	342	328	0.65
19	A'	234	224	1.61
20	A"	3139	3009	7.91
21	A"	3120	2990	13.63
22	A"	1462	1401	6.85
23	A"	1444	1384	10.22
24	A"	1060	1016	1.06
25	A"	1049	1005	0.94
26	A"	827	793	11.64
27	A"	479	460	1.68
28	A"	255	244	1.86
29	A"	197	189	2.09
30	A"	125	120	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.325	2.639	0.000
Cl2	-1.282	-0.678	0.000
C3	1.848	-1.218	0.000
C4	-0.512	1.929	0.000
H5	-1.137	2.118	0.886
H6	-1.137	2.118	-0.886
C7	0.000	0.528	0.000
C8	1.284	0.160	0.000
H9	2.001	0.988	0.000
H10	1.060	-1.981	0.000
H11	2.486	-1.377	-0.883
H12	2.486	-1.377	0.883

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6856	4.1474	1.0979	1.7869	1.7869	2.1364	2.6580	2.3533	4.6789	4.6461	4.6461
Cl2	3.6856		3.1761	2.7177	2.9358	2.9358	1.7598	2.6995	3.6817	2.6810	3.9331	3.9331
C3	4.1474	3.1761		3.9337	4.5629	4.5629	2.5421	1.4895	2.2116	1.0962	1.1015	1.1015
C4	1.0979	2.7177	3.9337		1.1001	1.1001	1.4918	2.5207	2.6840	4.2146	4.5499	4.5499
H5	1.7869	2.9358	4.5629	1.1001		1.7716	2.1459	3.2366	3.4509	4.7344	5.3358	5.0340
H6	1.7869	2.9358	4.5629	1.1001	1.7716		2.1459	3.2366	3.4509	4.7344	5.0340	5.3358
C7	2.1364	1.7598	2.5421	1.4918	2.1459	2.1459		1.3354	2.0534	2.7240	3.2542	3.2542
C8	2.6580	2.6995	1.4895	2.5207	3.2366	3.2366	1.3354		1.0951	2.1534	2.1425	2.1425
H9	2.3533	3.6817	2.2116	2.6840	3.4509	3.4509	2.0534	1.0951		3.1147	2.5710	2.5710
H10	4.6789	2.6810	1.0962	4.2146	4.7344	4.7344	2.7240	2.1534	3.1147		1.7825	1.7825
H11	4.6461	3.9331	1.1015	4.5499	5.3358	5.0340	3.2542	2.1425	2.5710	1.7825		1.7667
H12	4.6461	3.9331	1.1015	4.5499	5.0340	5.3358	3.2542	2.1425	2.5710	1.7825	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.768	H1	C4	H6	108.768
H1	C4	C7	110.237	Cl2	C7	C4	113.139
Cl2	C7	C8	120.805	C3	C8	C7	128.199
C3	C8	H9	116.847	C4	C7	C8	126.056
H5	C4	H6	107.250	H5	C4	C7	110.865
H6	C4	C7	110.865	C7	C8	H9	114.954
C8	C3	H10	111.878	C8	C3	H11	110.672
C8	C3	H12	110.672	H10	C3	H11	108.399
H10	C3	H12	108.399	H11	C3	H12	106.639

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

using model chemistry: mPW1PW91/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	H	0.046
2	Cl	-0.101
3	C	-0.027
4	C	0.029
5	H	0.069
6	H	0.069
7	C	-0.235
8	C	-0.043
9	H	0.016
10	H	0.057
11	H	0.060
12	H	0.060

	x	y	z	Total
	1.289	1.074	0.000	1.678
CHELPG
AIM
ESP

<r²>	171.849
(<r²>)^1/2	13.109

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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