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	hartrees
Energy at 0K	-156.328986
Energy at 298.15K	-156.336782
Nuclear repulsion energy	115.724500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3021	0.00
2	A	3142	2999	0.00
3	A	3057	2918	0.00
4	A	1768	1688	0.00
5	A	1556	1485	0.00
6	A	1466	1399	0.00
7	A	1377	1315	0.00
8	A	1195	1141	0.00
9	A	894	853	0.00
10	A	516	492	0.00
11	A	3110	2969	39.13
12	A	1551	1481	20.83
13	A	1109	1059	2.24
14	A	1022	975	47.07
15	A	250	239	5.16
16	A	175	167	1.47
17	A	3110	2969	0.00
18	A	1552	1481	0.00
19	A	1112	1062	0.00
20	A	779	744	0.00
21	A	225	215	0.00
22	A	3175	3031	53.36
23	A	3140	2998	13.73
24	A	3056	2918	49.02
25	A	1565	1494	22.56
26	A	1466	1399	12.70
27	A	1374	1311	1.87
28	A	1082	1033	0.39
29	A	1031	984	22.60
30	A	287	274	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.000
C2	0.000	-0.666	0.000
C3	-1.239	1.520	0.000
C4	1.239	-1.520	0.000
H5	0.950	1.198	0.000
H6	-0.950	-1.198	0.000
H7	-2.141	0.902	0.000
H8	2.141	-0.902	0.000
H9	-1.266	2.170	0.883
H10	-1.266	2.170	-0.883
H11	1.266	-2.170	0.883
H12	1.266	-2.170	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3314	1.5046	2.5122	1.0893	2.0919	2.1542	2.6535	2.1558	2.1558	3.2289	3.2289
C2	1.3314		2.5122	1.5046	2.0919	1.0893	2.6535	2.1542	3.2289	3.2289	2.1558	2.1558
C3	1.5046	2.5122		3.9215	2.2125	2.7332	1.0942	4.1578	1.0972	1.0972	4.5467	4.5467
C4	2.5122	1.5046	3.9215		2.7332	2.2125	4.1578	1.0942	4.5467	4.5467	1.0972	1.0972
H5	1.0893	2.0919	2.2125	2.7332		3.0583	3.1058	2.4137	2.5768	2.5768	3.4963	3.4963
H6	2.0919	1.0893	2.7332	2.2125	3.0583		2.4137	3.1058	3.4963	3.4963	2.5768	2.5768
H7	2.1542	2.6535	1.0942	4.1578	3.1058	2.4137		4.6466	1.7763	1.7763	4.6720	4.6720
H8	2.6535	2.1542	4.1578	1.0942	2.4137	3.1058	4.6466		4.6720	4.6720	1.7763	1.7763
H9	2.1558	3.2289	1.0972	4.5467	2.5768	3.4963	1.7763	4.6720		1.7668	5.0252	5.3268
H10	2.1558	3.2289	1.0972	4.5467	2.5768	3.4963	1.7763	4.6720	1.7668		5.3268	5.0252
H11	3.2289	2.1558	4.5467	1.0972	3.4963	2.5768	4.6720	1.7763	5.0252	5.3268		1.7668
H12	3.2289	2.1558	4.5467	1.0972	3.4963	2.5768	4.6720	1.7763	5.3268	5.0252	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.598	C1	C2	H6	119.249
C1	C3	H7	110.985	C1	C3	H9	110.936
C1	C3	H10	110.936	C2	C1	C3	124.598
C2	C1	H5	119.249	C2	C4	H8	110.985
C2	C4	H11	110.936	C2	C4	H12	110.936
C3	C1	H5	116.153	C4	C2	H6	116.153
H7	C3	H9	108.299	H7	C3	H10	108.299
H8	C4	H11	108.299	H8	C4	H12	108.299
H9	C3	H10	107.250	H11	C4	H12	107.250

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

using model chemistry: mPW1PW91/3-21G

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	C	-0.198
2	C	-0.198
3	C	-0.673
4	C	-0.673
5	H	0.203
6	H	0.203
7	H	0.219
8	H	0.219
9	H	0.225
10	H	0.225
11	H	0.225
12	H	0.225

<r²>	111.479
(<r²>)^1/2	10.558

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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