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	hartrees
Energy at 0K	-157.289558
Energy at 298.15K	-157.297311
HF Energy	-157.289558
Nuclear repulsion energy	116.003540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	3004	0.00
2	A_g	3087	2984	0.00
3	A_g	3011	2911	0.00
4	A_g	1741	1683	0.00
5	A_g	1490	1440	0.00
6	A_g	1417	1370	0.00
7	A_g	1338	1294	0.00
8	A_g	1169	1130	0.00
9	A_g	875	846	0.00
10	A_g	503	486	0.00
11	A_u	3049	2948	47.89
12	A_u	1480	1431	12.39
13	A_u	1071	1035	1.30
14	A_u	1002	968	34.12
15	A_u	246	238	3.48
16	A_u	177	171	1.02
17	B_g	3050	2948	0.00
18	B_g	1481	1432	0.00
19	B_g	1074	1038	0.00
20	B_g	763	738	0.00
21	B_g	230	223	0.00
22	B_u	3117	3013	73.22
23	B_u	3086	2983	19.77
24	B_u	3011	2910	70.63
25	B_u	1498	1448	18.18
26	B_u	1415	1368	3.52
27	B_u	1335	1291	4.94
28	B_u	1074	1038	3.14
29	B_u	991	958	14.63
30	B_u	283	273	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.580	0.000
C2	-0.323	-0.580	0.000
C3	-0.323	1.931	0.000
C4	0.323	-1.931	0.000
H5	1.411	0.570	0.000
H6	-1.411	-0.570	0.000
H7	-1.411	1.854	0.000
H8	1.411	-1.854	0.000
H9	-0.025	2.513	0.876
H10	-0.025	2.513	-0.876
H11	0.025	-2.513	0.876
H12	0.025	-2.513	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3283	1.4976	2.5117	1.0876	2.0805	2.1515	2.6666	2.1508	2.1508	3.2293	3.2293
C2	1.3283		2.5117	1.4976	2.0805	1.0876	2.6666	2.1515	3.2293	3.2293	2.1508	2.1508
C3	1.4976	2.5117		3.9165	2.2043	2.7275	1.0904	4.1639	1.0935	1.0935	4.5437	4.5437
C4	2.5117	1.4976	3.9165		2.7275	2.2043	4.1639	1.0904	4.5437	4.5437	1.0935	1.0935
H5	1.0876	2.0805	2.2043	2.7275		3.0426	3.0999	2.4243	2.5700	2.5700	3.4922	3.4922
H6	2.0805	1.0876	2.7275	2.2043	3.0426		2.4243	3.0999	3.4922	3.4922	2.5700	2.5700
H7	2.1515	2.6666	1.0904	4.1639	3.0999	2.4243		4.6600	1.7673	1.7673	4.6804	4.6804
H8	2.6666	2.1515	4.1639	1.0904	2.4243	3.0999	4.6600		4.6804	4.6804	1.7673	1.7673
H9	2.1508	3.2293	1.0935	4.5437	2.5700	3.4922	1.7673	4.6804		1.7527	5.0271	5.3239
H10	2.1508	3.2293	1.0935	4.5437	2.5700	3.4922	1.7673	4.6804	1.7527		5.3239	5.0271
H11	3.2293	2.1508	4.5437	1.0935	3.4922	2.5700	4.6804	1.7673	5.0271	5.3239		1.7527
H12	3.2293	2.1508	4.5437	1.0935	3.4922	2.5700	4.6804	1.7673	5.3239	5.0271	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.342	C1	C2	H6	118.554
C1	C3	H7	111.507	C1	C3	H9	111.253
C1	C3	H10	111.253	C2	C1	C3	125.342
C2	C1	H5	118.554	C2	C4	H8	111.507
C2	C4	H11	111.253	C2	C4	H12	111.253
C3	C1	H5	116.104	C4	C2	H6	116.104
H7	C3	H9	108.045	H7	C3	H10	108.045
H8	C4	H11	108.045	H8	C4	H12	108.045
H9	C3	H10	106.527	H11	C4	H12	106.527

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.110
2	C	-0.110
3	C	-0.273
4	C	-0.273
5	H	0.101
6	H	0.101
7	H	0.091
8	H	0.091
9	H	0.095
10	H	0.095
11	H	0.095
12	H	0.095

	x	y	z
x	6.836	0.279	0.000
y	0.279	10.156	0.000
z	0.000	0.000	5.447

<r²>	111.766
(<r²>)^1/2	10.572

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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