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	hartrees
Energy at 0K	-156.372860
Energy at 298.15K	-156.380637
Nuclear repulsion energy	115.421391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3023	0.00
2	A	3109	3000	0.00
3	A	3032	2926	0.00
4	A	1748	1687	0.00
5	A	1556	1501	0.00
6	A	1465	1413	0.00
7	A	1375	1327	0.00
8	A	1187	1145	0.00
9	A	883	852	0.00
10	A	510	492	0.00
11	A	3074	2966	48.77
12	A	1551	1497	16.45
13	A	1108	1069	1.28
14	A	1017	981	38.85
15	A	247	238	4.25
16	A	176	170	1.38
17	A	3074	2966	0.00
18	A	1552	1497	0.00
19	A	1108	1069	0.00
20	A	773	746	0.00
21	A	225	218	0.00
22	A	3145	3035	61.42
23	A	3107	2998	17.33
24	A	3032	2926	55.64
25	A	1565	1510	17.98
26	A	1465	1413	7.45
27	A	1374	1326	2.56
28	A	1065	1028	1.74
29	A	1023	987	17.56
30	A	285	275	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.000
C2	0.000	-0.666	0.000
C3	-1.240	1.529	0.000
C4	1.240	-1.529	0.000
H5	0.951	1.199	0.000
H6	-0.951	-1.199	0.000
H7	-2.147	0.915	0.000
H8	2.147	-0.915	0.000
H9	-1.265	2.180	0.884
H10	-1.265	2.180	-0.884
H11	1.265	-2.180	0.884
H12	1.265	-2.180	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3330	1.5105	2.5215	1.0901	2.0939	2.1609	2.6662	2.1619	2.1619	3.2383	3.2383
C2	1.3330		2.5215	1.5105	2.0939	1.0901	2.6662	2.1609	3.2383	3.2383	2.1619	2.1619
C3	1.5105	2.5215		3.9373	2.2160	2.7431	1.0951	4.1763	1.0982	1.0982	4.5626	4.5626
C4	2.5215	1.5105	3.9373		2.7431	2.2160	4.1763	1.0951	4.5626	4.5626	1.0982	1.0982
H5	1.0901	2.0939	2.2160	2.7431		3.0608	3.1109	2.4282	2.5803	2.5803	3.5069	3.5069
H6	2.0939	1.0901	2.7431	2.2160	3.0608		2.4282	3.1109	3.5069	3.5069	2.5803	2.5803
H7	2.1609	2.6662	1.0951	4.1763	3.1109	2.4282		4.6669	1.7776	1.7776	4.6906	4.6906
H8	2.6662	2.1609	4.1763	1.0951	2.4282	3.1109	4.6669		4.6906	4.6906	1.7776	1.7776
H9	2.1619	3.2383	1.0982	4.5626	2.5803	3.5069	1.7776	4.6906		1.7678	5.0417	5.3427
H10	2.1619	3.2383	1.0982	4.5626	2.5803	3.5069	1.7776	4.6906	1.7678		5.3427	5.0417
H11	3.2383	2.1619	4.5626	1.0982	3.5069	2.5803	4.6906	1.7776	5.0417	5.3427		1.7678
H12	3.2383	2.1619	4.5626	1.0982	3.5069	2.5803	4.6906	1.7776	5.3427	5.0417	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.823	C1	C2	H6	119.229
C1	C3	H7	111.059	C1	C3	H9	110.948
C1	C3	H10	110.948	C2	C1	C3	124.823
C2	C1	H5	119.229	C2	C4	H8	111.059
C2	C4	H11	110.948	C2	C4	H12	110.948
C3	C1	H5	115.948	C4	C2	H6	115.948
H7	C3	H9	108.279	H7	C3	H10	108.279
H8	C4	H11	108.279	H8	C4	H12	108.279
H9	C3	H10	107.187	H11	C4	H12	107.187

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

using model chemistry: B3LYP/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	ESP
1	H	0.172	-0.141
2	C	-0.163	-0.123
3	H	0.172	-0.375
4	C	-0.163	-0.366
5	H	0.194	0.147
6	H	0.199	0.144
7	H	0.199	0.114
8	C	-0.599	0.111
9	H	0.194	0.124
10	H	0.199	0.124
11	H	0.199	0.120
12	C	-0.599	0.120

	x	y	z
x	5.964	-1.014	0.000
y	-1.014	8.221	0.000
z	0.000	0.000	3.907

<r²>	112.257
(<r²>)^1/2	10.595

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

using model chemistry: B3LYP/3-21G

States and conformations

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