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	hartrees
Energy at 0K	-156.991345
Energy at 298.15K	-156.998973
HF Energy	-156.991345
Nuclear repulsion energy	115.076540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3065	3015	0.00
2	A_g	3051	3001	0.00
3	A_g	2964	2915	0.00
4	A_g	1715	1687	0.00
5	A_g	1471	1446	0.00
6	A_g	1391	1368	0.00
7	A_g	1302	1280	0.00
8	A_g	1148	1129	0.00
9	A_g	865	851	0.00
10	A_g	490	482	0.00
11	A_u	3015	2965	48.19
12	A_u	1461	1437	13.23
13	A_u	1044	1026	0.05
14	A_u	974	958	26.99
15	A_u	239	235	3.27
16	A_u	179	176	1.58
17	B_g	3015	2966	0.00
18	B_g	1461	1437	0.00
19	B_g	1031	1014	0.00
20	B_g	724	712	0.00
21	B_g	233	229	0.00
22	B_u	3071	3020	89.41
23	B_u	3051	3001	7.25
24	B_u	2964	2915	71.52
25	B_u	1479	1455	15.85
26	B_u	1390	1367	2.77
27	B_u	1298	1277	6.34
28	B_u	1075	1057	2.39
29	B_u	966	950	17.34
30	B_u	273	269	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.588	0.000
C2	-0.326	-0.588	0.000
C3	-0.326	1.941	0.000
C4	0.326	-1.941	0.000
H5	1.427	0.578	0.000
H6	-1.427	-0.578	0.000
H7	-1.426	1.861	0.000
H8	1.426	-1.861	0.000
H9	-0.028	2.534	0.886
H10	-0.028	2.534	-0.886
H11	0.028	-2.534	0.886
H12	0.028	-2.534	-0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3448	1.5021	2.5294	1.1007	2.1050	2.1658	2.6849	2.1674	2.1674	3.2592	3.2592
C2	1.3448		2.5294	1.5021	2.1050	1.1007	2.6849	2.1658	3.2592	3.2592	2.1674	2.1674
C3	1.5021	2.5294		3.9370	2.2206	2.7491	1.1033	4.1866	1.1066	1.1066	4.5761	4.5761
C4	2.5294	1.5021	3.9370		2.7491	2.2206	4.1866	1.1033	4.5761	4.5761	1.1066	1.1066
H5	1.1007	2.1050	2.2206	2.7491		3.0784	3.1283	2.4387	2.5940	2.5940	3.5249	3.5249
H6	2.1050	1.1007	2.7491	2.2206	3.0784		2.4387	3.1283	3.5249	3.5249	2.5940	2.5940
H7	2.1658	2.6849	1.1033	4.1866	3.1283	2.4387		4.6893	1.7868	1.7868	4.7136	4.7136
H8	2.6849	2.1658	4.1866	1.1033	2.4387	3.1283	4.6893		4.7136	4.7136	1.7868	1.7868
H9	2.1674	3.2592	1.1066	4.5761	2.5940	3.5249	1.7868	4.7136		1.7713	5.0689	5.3695
H10	2.1674	3.2592	1.1066	4.5761	2.5940	3.5249	1.7868	4.7136	1.7713		5.3695	5.0689
H11	3.2592	2.1674	4.5761	1.1066	3.5249	2.5940	4.7136	1.7868	5.0689	5.3695		1.7713
H12	3.2592	2.1674	4.5761	1.1066	3.5249	2.5940	4.7136	1.7868	5.3695	5.0689	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.277	C1	C2	H6	118.461
C1	C3	H7	111.544	C1	C3	H9	111.466
C1	C3	H10	111.466	C2	C1	C3	125.277
C2	C1	H5	118.461	C2	C4	H8	111.544
C2	C4	H11	111.466	C2	C4	H12	111.466
C3	C1	H5	116.262	C4	C2	H6	116.262
H7	C3	H9	107.903	H7	C3	H10	107.903
H8	C4	H11	107.903	H8	C4	H12	107.903
H9	C3	H10	106.318	H11	C4	H12	106.318

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.090
2	C	-0.090
3	C	-0.533
4	C	-0.533
5	H	0.124
6	H	0.124
7	H	0.164
8	H	0.164
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167

	x	y	z
x	6.137	0.336	0.000
y	0.336	9.391	0.000
z	0.000	0.000	4.410

<r²>	112.664
(<r²>)^1/2	10.614

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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