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	hartrees
Energy at 0K	-157.179246
Energy at 298.15K	-157.186898
HF Energy	-157.179246
Nuclear repulsion energy	115.577583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3061	3016	0.00
2	A_g	3044	3001	0.00
3	A_g	2962	2919	0.00
4	A_g	1697	1673	0.00
5	A_g	1463	1442	0.00
6	A_g	1388	1368	0.00
7	A_g	1310	1291	0.00
8	A_g	1144	1128	0.00
9	A_g	861	848	0.00
10	A_g	496	489	0.00
11	A_u	3006	2963	54.22
12	A_u	1453	1432	14.39
13	A_u	1047	1032	0.97
14	A_u	974	960	36.33
15	A_u	236	233	4.18
16	A_u	169	166	1.52
17	B_g	3007	2963	0.00
18	B_g	1454	1433	0.00
19	B_g	1041	1026	0.00
20	B_g	736	726	0.00
21	B_g	224	220	0.00
22	B_u	3070	3026	96.10
23	B_u	3043	2999	15.89
24	B_u	2961	2918	84.93
25	B_u	1472	1451	19.08
26	B_u	1387	1367	3.56
27	B_u	1305	1286	5.52
28	B_u	1055	1040	3.36
29	B_u	973	959	15.07
30	B_u	278	274	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.584	0.000
C2	-0.325	-0.584	0.000
C3	-0.325	1.936	0.000
C4	0.325	-1.936	0.000
H5	1.418	0.574	0.000
H6	-1.418	-0.574	0.000
H7	-1.418	1.855	0.000
H8	1.418	-1.855	0.000
H9	-0.026	2.521	0.881
H10	-0.026	2.521	-0.881
H11	0.026	-2.521	0.881
H12	0.026	-2.521	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3365	1.5002	2.5199	1.0934	2.0925	2.1568	2.6722	2.1573	2.1573	3.2417	3.2417
C2	1.3365		2.5199	1.5002	2.0925	1.0934	2.6722	2.1568	3.2417	3.2417	2.1573	2.1573
C3	1.5002	2.5199		3.9262	2.2125	2.7374	1.0958	4.1721	1.0991	1.0991	4.5573	4.5573
C4	2.5199	1.5002	3.9262		2.7374	2.2125	4.1721	1.0958	4.5573	4.5573	1.0991	1.0991
H5	1.0934	2.0925	2.2125	2.7374		3.0598	3.1120	2.4282	2.5803	2.5803	3.5061	3.5061
H6	2.0925	1.0934	2.7374	2.2125	3.0598		2.4282	3.1120	3.5061	3.5061	2.5803	2.5803
H7	2.1568	2.6722	1.0958	4.1721	3.1120	2.4282		4.6690	1.7766	1.7766	4.6918	4.6918
H8	2.6722	2.1568	4.1721	1.0958	2.4282	3.1120	4.6690		4.6918	4.6918	1.7766	1.7766
H9	2.1573	3.2417	1.0991	4.5573	2.5803	3.5061	1.7766	4.6918		1.7620	5.0432	5.3422
H10	2.1573	3.2417	1.0991	4.5573	2.5803	3.5061	1.7766	4.6918	1.7620		5.3422	5.0432
H11	3.2417	2.1573	4.5573	1.0991	3.5061	2.5803	4.6918	1.7766	5.0432	5.3422		1.7620
H12	3.2417	2.1573	4.5573	1.0991	3.5061	2.5803	4.6918	1.7766	5.3422	5.0432	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.227	C1	C2	H6	118.557
C1	C3	H7	111.417	C1	C3	H9	111.250
C1	C3	H10	111.250	C2	C1	C3	125.227
C2	C1	H5	118.557	C2	C4	H8	111.417
C2	C4	H11	111.250	C2	C4	H12	111.250
C3	C1	H5	116.216	C4	C2	H6	116.216
H7	C3	H9	108.081	H7	C3	H10	108.081
H8	C4	H11	108.081	H8	C4	H12	108.081
H9	C3	H10	106.558	H11	C4	H12	106.558

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

using model chemistry: B97D3/TZVP

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	-0.097
2	C	-0.097
3	C	-0.343
4	C	-0.343
5	H	0.098
6	H	0.098
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

	x	y	z
x	6.891	0.402	0.000
y	0.402	10.367	0.000
z	0.000	0.000	5.650

<r²>	112.295
(<r²>)^1/2	10.597

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

using model chemistry: B97D3/TZVP

States and conformations

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