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	hartrees
Energy at 0K	-615.063894
Energy at 298.15K	-615.071033
Nuclear repulsion energy	211.727680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3017	14.04
2	A'	3298	2983	33.85
3	A'	3275	2962	23.03
4	A'	3199	2893	20.32
5	A'	3184	2880	45.87
6	A'	1892	1711	12.48
7	A'	1630	1474	8.73
8	A'	1620	1465	5.39
9	A'	1563	1413	3.27
10	A'	1552	1404	1.65
11	A'	1478	1337	1.76
12	A'	1253	1133	49.06
13	A'	1174	1062	20.33
14	A'	1083	979	7.39
15	A'	977	883	24.86
16	A'	717	648	29.84
17	A'	467	423	9.90
18	A'	371	336	0.20
19	A'	288	261	0.40
20	A"	3251	2940	25.89
21	A"	3226	2918	35.20
22	A"	1620	1465	12.14
23	A"	1612	1458	2.59
24	A"	1173	1061	2.66
25	A"	1169	1058	1.91
26	A"	953	861	17.53
27	A"	490	443	6.47
28	A"	252	228	0.39
29	A"	175	158	0.26
30	A"	124	112	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.212	-1.046	0.000
H2	-2.717	-0.090	0.000
H3	-2.545	-1.599	0.873
H4	-2.545	-1.599	-0.873
C5	0.000	0.172	0.000
H6	-0.182	-1.870	0.000
C7	-0.713	-0.934	0.000
H8	-0.071	2.116	0.875
H9	-0.071	2.116	-0.875
C10	-0.452	1.601	0.000
Cl11	1.761	0.029	0.000
H12	-1.530	1.678	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0806	1.0857	1.0857	2.5256	2.1916	1.5033	3.9179	3.9179	3.1792	4.1158	2.8083
H2	1.0806		1.7516	1.7516	2.7295	3.0973	2.1738	3.5543	3.5543	2.8268	4.4790	2.1299
H3	1.0857	1.7516		1.7461	3.2212	2.5341	2.1354	4.4636	4.7935	3.9225	4.6851	3.5402
H4	1.0857	1.7516	1.7461		3.2212	2.5341	2.1354	4.7935	4.4636	3.9225	4.6851	3.5402
C5	2.5256	2.7295	3.2212	3.2212		2.0495	1.3158	2.1332	2.1332	1.4992	1.7663	2.1469
H6	2.1916	3.0973	2.5341	2.5341	2.0495		1.0763	4.0820	4.0820	3.4814	2.7156	3.7952
C7	1.5033	2.1738	2.1354	2.1354	1.3158	1.0763		3.2372	3.2372	2.5485	2.6545	2.7365
H8	3.9179	3.5543	4.4636	4.7935	2.1332	4.0820	3.2372		1.7494	1.0841	2.9117	1.7563
H9	3.9179	3.5543	4.7935	4.4636	2.1332	4.0820	3.2372	1.7494		1.0841	2.9117	1.7563
C10	3.1792	2.8268	3.9225	3.9225	1.4992	3.4814	2.5485	1.0841	1.0841		2.7146	1.0805
Cl11	4.1158	4.4790	4.6851	4.6851	1.7663	2.7156	2.6545	2.9117	2.9117	2.7146		3.6807
H12	2.8083	2.1299	3.5402	3.5402	2.1469	3.7952	2.7365	1.7563	1.7563	1.0805	3.6807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	127.114	C1	C7	H6	115.329
H2	C1	H3	107.914	H2	C1	H4	107.914
H2	C1	C7	113.541	H3	C1	H4	107.051
H3	C1	C7	110.091	H4	C1	C7	110.091
C5	C7	H6	117.557	C5	C10	H8	110.295
C5	C10	H9	110.295	C5	C10	H12	111.625
C7	C5	C10	129.617	C7	C5	Cl11	118.179
H8	C10	H9	107.580	H8	C10	H12	108.464
H9	C10	H12	108.464	C10	C5	Cl11	112.204

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

using model chemistry: HF/6-311G*

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	ESP
1	C	-0.642	0.076	-0.116
2	H	0.222	0.006	0.059
3	H	0.226	0.008	0.056
4	H	0.226	0.008	0.056
5	C	-0.097	0.043	0.001
6	H	0.245	0.125	0.114
7	C	-0.158	-0.182	-0.085
8	H	0.241	0.035	0.094
9	H	0.241	0.035	0.094
10	C	-0.603	-0.010	-0.198
11	Cl	-0.126	-0.187	-0.173
12	H	0.226	0.044	0.098

	x	y	z	Total
	-2.440	0.158	0.000	2.445
CHELPG
AIM
ESP	-2.523	0.208	0.000	2.532

	x	y	z
x	10.150	1.489	0.000
y	1.489	8.508	0.000
z	0.000	0.000	5.055

<r²>	184.041
(<r²>)^1/2	13.566

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

using model chemistry: HF/6-311G*

States and conformations

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