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	hartrees
Energy at 0K	-156.138690
Energy at 298.15K	-156.146642
Nuclear repulsion energy	116.273115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	2968	0.00
2	A	3244	2934	0.00
3	A	3171	2868	0.00
4	A	1896	1715	0.00
5	A	1625	1469	0.00
6	A	1553	1404	0.00
7	A	1447	1309	0.00
8	A	1262	1141	0.00
9	A	933	844	0.00
10	A	533	482	0.00
11	A	3212	2905	98.54
12	A	1615	1460	13.58
13	A	1171	1059	7.19
14	A	1098	993	38.28
15	A	263	238	3.97
16	A	181	164	0.61
17	A	3212	2905	0.00
18	A	1615	1461	0.00
19	A	1180	1068	0.00
20	A	832	753	0.00
21	A	233	211	0.00
22	A	3289	2975	101.23
23	A	3241	2931	46.21
24	A	3170	2867	105.09
25	A	1631	1475	17.59
26	A	1551	1402	4.48
27	A	1448	1310	3.46
28	A	1140	1031	0.87
29	A	1065	963	10.33
30	A	303	274	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.659	0.000
C2	0.000	-0.659	0.000
C3	-1.227	1.527	0.000
C4	1.227	-1.527	0.000
H5	0.947	1.180	0.000
H6	-0.947	-1.180	0.000
H7	-2.134	0.935	0.000
H8	2.134	-0.935	0.000
H9	-1.247	2.174	0.873
H10	-1.247	2.174	-0.873
H11	1.247	-2.174	0.873
H12	1.247	-2.174	-0.873

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3185	1.5026	2.5070	1.0807	2.0690	2.1522	2.6642	2.1474	2.1474	3.2161	3.2161
C2	1.3185		2.5070	1.5026	2.0690	1.0807	2.6642	2.1522	3.2161	3.2161	2.1474	2.1474
C3	1.5026	2.5070		3.9176	2.2006	2.7222	1.0840	4.1665	1.0866	1.0866	4.5363	4.5363
C4	2.5070	1.5026	3.9176		2.7222	2.2006	4.1665	1.0840	4.5363	4.5363	1.0866	1.0866
H5	1.0807	2.0690	2.2006	2.7222		3.0263	3.0909	2.4263	2.5616	2.5616	3.4789	3.4789
H6	2.0690	1.0807	2.7222	2.2006	3.0263		2.4263	3.0909	3.4789	3.4789	2.5616	2.5616
H7	2.1522	2.6642	1.0840	4.1665	3.0909	2.4263		4.6606	1.7560	1.7560	4.6757	4.6757
H8	2.6642	2.1522	4.1665	1.0840	2.4263	3.0909	4.6606		4.6757	4.6757	1.7560	1.7560
H9	2.1474	3.2161	1.0866	4.5363	2.5616	3.4789	1.7560	4.6757		1.7464	5.0121	5.3076
H10	2.1474	3.2161	1.0866	4.5363	2.5616	3.4789	1.7560	4.6757	1.7464		5.3076	5.0121
H11	3.2161	2.1474	4.5363	1.0866	3.4789	2.5616	4.6757	1.7560	5.0121	5.3076		1.7464
H12	3.2161	2.1474	4.5363	1.0866	3.4789	2.5616	4.6757	1.7560	5.3076	5.0121	1.7464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.288	C1	C2	H6	118.839
C1	C3	H7	111.600	C1	C3	H9	111.052
C1	C3	H10	111.052	C2	C1	C3	125.288
C2	C1	H5	118.839	C2	C4	H8	111.600
C2	C4	H11	111.052	C2	C4	H12	111.052
C3	C1	H5	115.873	C4	C2	H6	115.873
H7	C3	H9	107.998	H7	C3	H10	107.998
H8	C4	H11	107.998	H8	C4	H12	107.998
H9	C3	H10	106.952	H11	C4	H12	106.952

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.197	-0.196	-0.142
2	C	-0.207	-0.196	-0.136
3	H	0.197	0.005	-0.334
4	C	-0.207	0.005	-0.324
5	H	0.212	0.140	0.154
6	H	0.213	0.140	0.155
7	H	0.213	0.015	0.100
8	C	-0.627	0.015	0.096
9	H	0.212	0.019	0.109
10	H	0.213	0.019	0.109
11	H	0.213	0.019	0.106
12	C	-0.627	0.019	0.106

	x	y	z
x	6.253	-0.942	0.000
y	-0.942	8.848	0.000
z	0.000	0.000	4.668

<r²>	111.547
(<r²>)^1/2	10.562

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

using model chemistry: HF/6-311G*

States and conformations

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