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	hartrees
Energy at 0K	-156.315088
Energy at 298.15K	-156.322847
Nuclear repulsion energy	115.536791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3015	0.00
2	A	3122	2995	0.00
3	A	3038	2915	0.00
4	A	1755	1683	0.00
5	A	1547	1485	0.00
6	A	1457	1398	0.00
7	A	1370	1315	0.00
8	A	1187	1139	0.00
9	A	888	852	0.00
10	A	512	491	0.00
11	A	3089	2964	41.95
12	A	1543	1481	20.06
13	A	1103	1058	2.34
14	A	1015	974	45.75
15	A	248	238	5.03
16	A	174	167	1.52
17	A	3089	2964	0.00
18	A	1544	1481	0.00
19	A	1104	1059	0.00
20	A	773	741	0.00
21	A	223	214	0.00
22	A	3154	3026	57.97
23	A	3121	2994	13.29
24	A	3038	2914	51.56
25	A	1557	1493	21.82
26	A	1457	1398	11.70
27	A	1367	1311	2.01
28	A	1073	1030	0.48
29	A	1025	983	22.39
30	A	284	273	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.000
C2	0.000	-0.667	0.000
C3	-1.239	1.525	0.000
C4	1.239	-1.525	0.000
H5	0.952	1.199	0.000
H6	-0.952	-1.199	0.000
H7	-2.145	0.908	0.000
H8	2.145	-0.908	0.000
H9	-1.265	2.176	0.885
H10	-1.265	2.176	-0.885
H11	1.265	-2.176	0.885
H12	1.265	-2.176	-0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3333	1.5067	2.5171	1.0911	2.0949	2.1583	2.6609	2.1587	2.1587	3.2347	3.2347
C2	1.3333		2.5171	1.5067	2.0949	1.0911	2.6609	2.1583	3.2347	3.2347	2.1587	2.1587
C3	1.5067	2.5171		3.9286	2.2148	2.7390	1.0959	4.1672	1.0990	1.0990	4.5546	4.5546
C4	2.5171	1.5067	3.9286		2.7390	2.2148	4.1672	1.0959	4.5546	4.5546	1.0990	1.0990
H5	1.0911	2.0949	2.2148	2.7390		3.0628	3.1106	2.4216	2.5790	2.5790	3.5034	3.5034
H6	2.0949	1.0911	2.7390	2.2148	3.0628		2.4216	3.1106	3.5034	3.5034	2.5790	2.5790
H7	2.1583	2.6609	1.0959	4.1672	3.1106	2.4216		4.6583	1.7789	1.7789	4.6819	4.6819
H8	2.6609	2.1583	4.1672	1.0959	2.4216	3.1106	4.6583		4.6819	4.6819	1.7789	1.7789
H9	2.1587	3.2347	1.0990	4.5546	2.5790	3.5034	1.7789	4.6819		1.7693	5.0338	5.3357
H10	2.1587	3.2347	1.0990	4.5546	2.5790	3.5034	1.7789	4.6819	1.7693		5.3357	5.0338
H11	3.2347	2.1587	4.5546	1.0990	3.5034	2.5790	4.6819	1.7789	5.0338	5.3357		1.7693
H12	3.2347	2.1587	4.5546	1.0990	3.5034	2.5790	4.6819	1.7789	5.3357	5.0338	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.713	C1	C2	H6	119.219
C1	C3	H7	111.069	C1	C3	H9	110.920
C1	C3	H10	110.920	C2	C1	C3	124.713
C2	C1	H5	119.219	C2	C4	H8	111.069
C2	C4	H11	110.920	C2	C4	H12	110.920
C3	C1	H5	116.068	C4	C2	H6	116.068
H7	C3	H9	108.288	H7	C3	H10	108.288
H8	C4	H11	108.288	H8	C4	H12	108.288
H9	C3	H10	107.216	H11	C4	H12	107.216

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)

using model chemistry: B3PW91/3-21G*

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	0.198
2	C	-0.192
3	H	0.198
4	C	-0.192
5	H	0.216
6	H	0.221
7	H	0.221
8	C	-0.664
9	H	0.216
10	H	0.221
11	H	0.221
12	C	-0.664

<r²>	111.825
(<r²>)^1/2	10.575

All results from a given calculation for CH3CHCHCH3 (2-Butene, (E)-)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)