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	hartrees
Energy at 0K	-157.012428
Energy at 298.15K	-157.020175
HF Energy	-156.841478
Nuclear repulsion energy	115.676612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3168	3007	0.00
2	A_g	3151	2991	0.00
3	A_g	3066	2910	0.00
4	A_g	1768	1678	0.00
5	A_g	1542	1464	0.00
6	A_g	1463	1388	0.00
7	A_g	1357	1288	0.00
8	A_g	1194	1133	0.00
9	A_g	895	850	0.00
10	A_g	506	480	0.00
11	A_u	3120	2962	54.78
12	A_u	1531	1453	11.21
13	A_u	1098	1042	0.32
14	A_u	1017	965	27.11
15	A_u	246	234	3.02
16	A_u	178	169	0.99
17	B_g	3120	2962	0.00
18	B_g	1531	1453	0.00
19	B_g	1087	1032	0.00
20	B_g	756	717	0.00
21	B_g	230	219	0.00
22	B_u	3175	3014	77.88
23	B_u	3149	2989	18.04
24	B_u	3065	2909	65.90
25	B_u	1549	1470	13.76
26	B_u	1461	1387	3.13
27	B_u	1360	1291	4.91
28	B_u	1102	1046	1.03
29	B_u	1010	959	13.03
30	B_u	285	270	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.583	0.000
C2	-0.326	-0.583	0.000
C3	-0.326	1.935	0.000
C4	0.326	-1.935	0.000
H5	1.416	0.573	0.000
H6	-1.416	-0.573	0.000
H7	-1.416	1.849	0.000
H8	1.416	-1.849	0.000
H9	-0.033	2.519	0.880
H10	-0.033	2.519	-0.880
H11	0.033	-2.519	0.880
H12	0.033	-2.519	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3368	1.5008	2.5182	1.0901	2.0915	2.1535	2.6650	2.1561	2.1561	3.2378	3.2378
C2	1.3368		2.5182	1.5008	2.0915	1.0901	2.6650	2.1535	3.2378	3.2378	2.1561	2.1561
C3	1.5008	2.5182		3.9244	2.2115	2.7347	1.0934	4.1654	1.0960	1.0960	4.5539	4.5539
C4	2.5182	1.5008	3.9244		2.7347	2.2115	4.1654	1.0934	4.5539	4.5539	1.0960	1.0960
H5	1.0901	2.0915	2.2115	2.7347		3.0559	3.1065	2.4218	2.5803	2.5803	3.5000	3.5000
H6	2.0915	1.0901	2.7347	2.2115	3.0559		2.4218	3.1065	3.5000	3.5000	2.5803	2.5803
H7	2.1535	2.6650	1.0934	4.1654	3.1065	2.4218		4.6575	1.7715	1.7715	4.6847	4.6847
H8	2.6650	2.1535	4.1654	1.0934	2.4218	3.1065	4.6575		4.6847	4.6847	1.7715	1.7715
H9	2.1561	3.2378	1.0960	4.5539	2.5803	3.5000	1.7715	4.6847		1.7593	5.0381	5.3364
H10	2.1561	3.2378	1.0960	4.5539	2.5803	3.5000	1.7715	4.6847	1.7593		5.3364	5.0381
H11	3.2378	2.1561	4.5539	1.0960	3.5000	2.5803	4.6847	1.7715	5.0381	5.3364		1.7593
H12	3.2378	2.1561	4.5539	1.0960	3.5000	2.5803	4.6847	1.7715	5.3364	5.0381	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.005	C1	C2	H6	118.692
C1	C3	H7	111.246	C1	C3	H9	111.301
C1	C3	H10	111.301	C2	C1	C3	125.005
C2	C1	H5	118.692	C2	C4	H8	111.246
C2	C4	H11	111.301	C2	C4	H12	111.301
C3	C1	H5	116.303	C4	C2	H6	116.303
H7	C3	H9	108.017	H7	C3	H10	108.017
H8	C4	H11	108.017	H8	C4	H12	108.017
H9	C3	H10	106.764	H11	C4	H12	106.764

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

using model chemistry: B2PLYP/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	-0.118
2	C	-0.118
3	C	-0.498
4	C	-0.498
5	H	0.138
6	H	0.138
7	H	0.159
8	H	0.159
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160

	x	y	z
x	5.921	0.423	0.000
y	0.423	8.739	0.000
z	0.000	0.000	4.285

<r²>	111.922
(<r²>)^1/2	10.579

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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