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	hartrees
Energy at 0K	-157.060280
Energy at 298.15K	-157.053728
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3007	0.00
2	A	3112	2989	0.00
3	A	3029	2909	0.00
4	A	1765	1695	0.00
5	A	1520	1459	0.00
6	A	1444	1387	0.00
7	A	1346	1293	0.00
8	A	1179	1132	0.00
9	A	884	849	0.00
10	A	501	481	0.00
11	A	3074	2952	59.76
12	A	1510	1450	11.21
13	A	1083	1040	0.15
14	A	1011	971	25.27
15	A	246	236	2.97
16	A	178	171	1.07
17	A	3074	2952	0.00
18	A	1510	1450	0.00
19	A	1076	1034	0.00
20	A	755	725	0.00
21	A	232	223	0.00
22	A	3140	3015	85.36
23	A	3110	2987	19.21
24	A	3029	2908	74.71
25	A	1527	1467	13.57
26	A	1442	1385	2.59
27	A	1346	1292	5.95
28	A	1086	1043	1.34
29	A	999	959	14.36
30	A	279	268	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.000
C2	0.000	-0.668	0.000
C3	-1.226	1.536	0.000
C4	1.226	-1.536	0.000
H5	0.958	1.191	0.000
H6	-0.958	-1.191	0.000
H7	-2.143	0.936	0.000
H8	2.143	-0.936	0.000
H9	-1.252	2.192	0.880
H10	-1.252	2.192	-0.880
H11	1.252	-2.192	0.880
H12	1.252	-2.192	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3354	1.5024	2.5217	1.0921	2.0916	2.1598	2.6766	2.1602	2.1602	3.2438	3.2438
C2	1.3354		2.5217	1.5024	2.0916	1.0921	2.6766	2.1598	3.2438	3.2438	2.1602	2.1602
C3	1.5024	2.5217		3.9305	2.2117	2.7402	1.0955	4.1788	1.0987	1.0987	4.5623	4.5623
C4	2.5217	1.5024	3.9305		2.7402	2.2117	4.1788	1.0955	4.5623	4.5623	1.0987	1.0987
H5	1.0921	2.0916	2.2117	2.7402		3.0580	3.1119	2.4350	2.5809	2.5809	3.5087	3.5087
H6	2.0916	1.0921	2.7402	2.2117	3.0580		2.4350	3.1119	3.5087	3.5087	2.5809	2.5809
H7	2.1598	2.6766	1.0955	4.1788	3.1119	2.4350		4.6771	1.7744	1.7744	4.6995	4.6995
H8	2.6766	2.1598	4.1788	1.0955	2.4350	3.1119	4.6771		4.6995	4.6995	1.7744	1.7744
H9	2.1602	3.2438	1.0987	4.5623	2.5809	3.5087	1.7744	4.6995		1.7609	5.0490	5.3473
H10	2.1602	3.2438	1.0987	4.5623	2.5809	3.5087	1.7744	4.6995	1.7609		5.3473	5.0490
H11	3.2438	2.1602	4.5623	1.0987	3.5087	2.5809	4.6995	1.7744	5.0490	5.3473		1.7609
H12	3.2438	2.1602	4.5623	1.0987	3.5087	2.5809	4.6995	1.7744	5.3473	5.0490	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.290	C1	C2	H6	118.653
C1	C3	H7	111.516	C1	C3	H9	111.351
C1	C3	H10	111.351	C2	C1	C3	125.290
C2	C1	H5	118.653	C2	C4	H8	111.516
C2	C4	H11	111.351	C2	C4	H12	111.351
C3	C1	H5	116.057	C4	C2	H6	116.057
H7	C3	H9	107.940	H7	C3	H10	107.940
H8	C4	H11	107.940	H8	C4	H12	107.940
H9	C3	H10	106.521	H11	C4	H12	106.521

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

using model chemistry: G3B3

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	H	0.115	0.110	-0.114
2	C	-0.084	-0.157	-0.100
3	H	0.115	0.110	-0.301
4	C	-0.084	-0.158	-0.291
5	H	0.150	0.023	0.121
6	H	0.152	0.028	0.119
7	H	0.152	0.028	0.090
8	C	-0.485	-0.031	0.086
9	H	0.150	0.023	0.100
10	H	0.152	0.028	0.100
11	H	0.152	0.028	0.096
12	C	-0.485	-0.031	0.096

<r²>	112.162
(<r²>)^1/2	10.591