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	hartrees
Energy at 0K	-157.289555
Energy at 298.15K	-157.297304
Nuclear repulsion energy	115.983635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3004	0.00
2	A	3086	2983	0.00
3	A	3011	2910	0.00
4	A	1741	1683	0.00
5	A	1490	1440	0.00
6	A	1417	1369	0.00
7	A	1338	1293	0.00
8	A	1168	1129	0.00
9	A	874	845	0.00
10	A	502	485	0.00
11	A	3050	2948	47.76
12	A	1480	1431	12.35
13	A	1071	1035	1.25
14	A	1001	967	34.18
15	A	248	239	3.51
16	A	178	172	0.98
17	A	3050	2949	0.00
18	A	1481	1431	0.00
19	A	1074	1038	0.00
20	A	763	737	0.00
21	A	230	223	0.00
22	A	3117	3013	73.00
23	A	3085	2981	20.10
24	A	3011	2910	70.10
25	A	1498	1448	18.06
26	A	1415	1368	3.58
27	A	1335	1291	4.92
28	A	1072	1036	3.12
29	A	991	958	14.57
30	A	279	270	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.664	0.000
C2	0.000	-0.664	0.000
C3	-1.222	1.531	0.000
C4	1.222	-1.531	0.000
H5	0.955	1.185	0.000
H6	-0.955	-1.185	0.000
H7	-2.135	0.934	0.000
H8	2.135	-0.934	0.000
H9	-1.244	2.184	0.877
H10	-1.244	2.184	-0.877
H11	1.244	-2.184	0.877
H12	1.244	-2.184	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3282	1.4983	2.5122	1.0877	2.0811	2.1520	2.6670	2.1507	2.1507	3.2292	3.2292
C2	1.3282		2.5122	1.4983	2.0811	1.0877	2.6670	2.1520	3.2292	3.2292	2.1507	2.1507
C3	1.4983	2.5122		3.9177	2.2042	2.7290	1.0905	4.1650	1.0935	1.0935	4.5442	4.5442
C4	2.5122	1.4983	3.9177		2.7290	2.2042	4.1650	1.0905	4.5442	4.5442	1.0935	1.0935
H5	1.0877	2.0811	2.2042	2.7290		3.0437	3.0999	2.4258	2.5690	2.5690	3.4933	3.4933
H6	2.0811	1.0877	2.7290	2.2042	3.0437		2.4258	3.0999	3.4933	3.4933	2.5690	2.5690
H7	2.1520	2.6670	1.0905	4.1650	3.0999	2.4258		4.6609	1.7678	1.7678	4.6806	4.6806
H8	2.6670	2.1520	4.1650	1.0905	2.4258	3.0999	4.6609		4.6806	4.6806	1.7678	1.7678
H9	2.1507	3.2292	1.0935	4.5442	2.5690	3.4933	1.7678	4.6806		1.7533	5.0268	5.3238
H10	2.1507	3.2292	1.0935	4.5442	2.5690	3.4933	1.7678	4.6806	1.7533		5.3238	5.0268
H11	3.2292	2.1507	4.5442	1.0935	3.4933	2.5690	4.6806	1.7678	5.0268	5.3238		1.7533
H12	3.2292	2.1507	4.5442	1.0935	3.4933	2.5690	4.6806	1.7678	5.3238	5.0268	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.346	C1	C2	H6	118.616
C1	C3	H7	111.491	C1	C3	H9	111.202
C1	C3	H10	111.202	C2	C1	C3	125.346
C2	C1	H5	118.616	C2	C4	H8	111.491
C2	C4	H11	111.202	C2	C4	H12	111.202
C3	C1	H5	116.038	C4	C2	H6	116.038
H7	C3	H9	108.082	H7	C3	H10	108.082
H8	C4	H11	108.082	H8	C4	H12	108.082
H9	C3	H10	106.579	H11	C4	H12	106.579

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

using model chemistry: B3LYP/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	ESP
1	C	-0.110	-0.111
2	C	-0.110	-0.109
3	C	-0.273	-0.303
4	C	-0.273	-0.293
5	H	0.101	0.123
6	H	0.101	0.124
7	H	0.091	0.090
8	H	0.091	0.086
9	H	0.095	0.099
10	H	0.095	0.099
11	H	0.095	0.097
12	H	0.095	0.097

	x	y	z
x	10.041	-0.676	-0.002
y	-0.676	7.012	0.004
z	-0.002	0.004	5.449

<r²>	111.801
(<r²>)^1/2	10.574

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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