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	hartrees
Energy at 0K	-157.293756
Energy at 298.15K	-157.301511
HF Energy	-157.293756
Nuclear repulsion energy	115.976186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2995	0.00
2	A_g	3091	2975	0.00
3	A_g	3014	2901	0.00
4	A_g	1739	1674	0.00
5	A_g	1490	1434	0.00
6	A_g	1417	1364	0.00
7	A_g	1337	1287	0.00
8	A_g	1168	1125	0.00
9	A_g	876	843	0.00
10	A_g	503	484	0.00
11	A_u	3054	2940	43.75
12	A_u	1480	1425	12.80
13	A_u	1071	1031	2.18
14	A_u	1005	967	35.30
15	A_u	247	237	3.77
16	A_u	181	174	1.13
17	B_g	3054	2940	0.00
18	B_g	1481	1425	0.00
19	B_g	1075	1035	0.00
20	B_g	768	739	0.00
21	B_g	235	227	0.00
22	B_u	3121	3004	69.88
23	B_u	3089	2974	19.30
24	B_u	3014	2901	69.92
25	B_u	1498	1442	19.09
26	B_u	1415	1362	3.77
27	B_u	1334	1284	4.92
28	B_u	1073	1033	3.31
29	B_u	990	953	14.42
30	B_u	284	273	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.580	0.000
C2	-0.324	-0.580	0.000
C3	-0.324	1.933	0.000
C4	0.324	-1.933	0.000
H5	1.411	0.574	0.000
H6	-1.411	-0.574	0.000
H7	-1.411	1.854	0.000
H8	1.411	-1.854	0.000
H9	-0.025	2.513	0.877
H10	-0.025	2.513	-0.877
H11	0.025	-2.513	0.877
H12	0.025	-2.513	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3288	1.4998	2.5135	1.0875	2.0834	2.1519	2.6659	2.1509	2.1509	3.2290	3.2290
C2	1.3288		2.5135	1.4998	2.0834	1.0875	2.6659	2.1519	3.2290	3.2290	2.1509	2.1509
C3	1.4998	2.5135		3.9203	2.2040	2.7326	1.0903	4.1654	1.0931	1.0931	4.5453	4.5453
C4	2.5135	1.4998	3.9203		2.7326	2.2040	4.1654	1.0903	4.5453	4.5453	1.0931	1.0931
H5	1.0875	2.0834	2.2040	2.7326		3.0464	3.0989	2.4274	2.5675	2.5675	3.4954	3.4954
H6	2.0834	1.0875	2.7326	2.2040	3.0464		2.4274	3.0989	3.4954	3.4954	2.5675	2.5675
H7	2.1519	2.6659	1.0903	4.1654	3.0989	2.4274		4.6594	1.7679	1.7679	4.6797	4.6797
H8	2.6659	2.1519	4.1654	1.0903	2.4274	3.0989	4.6594		4.6797	4.6797	1.7679	1.7679
H9	2.1509	3.2290	1.0931	4.5453	2.5675	3.4954	1.7679	4.6797		1.7545	5.0261	5.3235
H10	2.1509	3.2290	1.0931	4.5453	2.5675	3.4954	1.7679	4.6797	1.7545		5.3235	5.0261
H11	3.2290	2.1509	4.5453	1.0931	3.4954	2.5675	4.6797	1.7679	5.0261	5.3235		1.7545
H12	3.2290	2.1509	4.5453	1.0931	3.4954	2.5675	4.6797	1.7679	5.3235	5.0261	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.287	C1	C2	H6	118.800
C1	C3	H7	111.384	C1	C3	H9	111.128
C1	C3	H10	111.128	C2	C1	C3	125.287
C2	C1	H5	118.800	C2	C4	H8	111.384
C2	C4	H11	111.128	C2	C4	H12	111.128
C3	C1	H5	115.913	C4	C2	H6	115.913
H7	C3	H9	108.134	H7	C3	H10	108.134
H8	C4	H11	108.134	H8	C4	H12	108.134
H9	C3	H10	106.745	H11	C4	H12	106.745

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.113
2	C	-0.113
3	C	-0.202
4	C	-0.202
5	H	0.076
6	H	0.076
7	H	0.071
8	H	0.071
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.084

	x	y	z
x	6.939	0.299	0.000
y	0.299	10.294	0.000
z	0.000	0.000	5.772

<r²>	111.845
(<r²>)^1/2	10.576

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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