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	hartrees
Energy at 0K	-156.267681
Energy at 298.15K	-156.275456
Nuclear repulsion energy	115.816367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3022	0.00
2	A	3135	2999	0.00
3	A	3050	2918	0.00
4	A	1762	1686	0.00
5	A	1549	1482	0.00
6	A	1458	1395	0.00
7	A	1369	1310	0.00
8	A	1188	1136	0.00
9	A	889	851	0.00
10	A	513	490	0.00
11	A	3103	2969	40.57
12	A	1543	1476	19.71
13	A	1102	1054	1.84
14	A	1017	973	44.63
15	A	246	235	5.07
16	A	173	165	1.35
17	A	3103	2969	0.00
18	A	1543	1476	0.00
19	A	1105	1057	0.00
20	A	775	741	0.00
21	A	226	216	0.00
22	A	3168	3031	55.84
23	A	3134	2999	14.96
24	A	3050	2918	49.24
25	A	1558	1490	21.79
26	A	1458	1395	11.78
27	A	1364	1305	2.11
28	A	1077	1031	0.29
29	A	1024	980	21.89
30	A	286	274	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.329	0.579	0.000
C2	-0.329	-0.579	0.000
C3	-0.329	1.931	0.000
C4	0.329	-1.931	0.000
H5	1.417	0.571	0.000
H6	-1.417	-0.571	0.000
H7	-1.418	1.835	0.000
H8	1.418	-1.835	0.000
H9	-0.034	2.511	0.883
H10	-0.034	2.511	-0.883
H11	0.034	-2.511	0.883
H12	0.034	-2.511	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3305	1.5036	2.5095	1.0889	2.0902	2.1514	2.6479	2.1550	2.1550	3.2263	3.2263
C2	1.3305		2.5095	1.5036	2.0902	1.0889	2.6479	2.1514	3.2263	3.2263	2.1550	2.1550
C3	1.5036	2.5095		3.9174	2.2131	2.7285	1.0936	4.1511	1.0964	1.0964	4.5430	4.5430
C4	2.5095	1.5036	3.9174		2.7285	2.2131	4.1511	1.0936	4.5430	4.5430	1.0964	1.0964
H5	1.0889	2.0902	2.2131	2.7285		3.0559	3.1042	2.4058	2.5785	2.5785	3.4912	3.4912
H6	2.0902	1.0889	2.7285	2.2131	3.0559		2.4058	3.1042	3.4912	3.4912	2.5785	2.5785
H7	2.1514	2.6479	1.0936	4.1511	3.1042	2.4058		4.6378	1.7750	1.7750	4.6660	4.6660
H8	2.6479	2.1514	4.1511	1.0936	2.4058	3.1042	4.6378		4.6660	4.6660	1.7750	1.7750
H9	2.1550	3.2263	1.0964	4.5430	2.5785	3.4912	1.7750	4.6660		1.7655	5.0218	5.3231
H10	2.1550	3.2263	1.0964	4.5430	2.5785	3.4912	1.7750	4.6660	1.7655		5.3231	5.0218
H11	3.2263	2.1550	4.5430	1.0964	3.4912	2.5785	4.6660	1.7750	5.0218	5.3231		1.7655
H12	3.2263	2.1550	4.5430	1.0964	3.4912	2.5785	4.6660	1.7750	5.3231	5.0218	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.500	C1	C2	H6	119.187
C1	C3	H7	110.873	C1	C3	H9	110.994
C1	C3	H10	110.994	C2	C1	C3	124.500
C2	C1	H5	119.187	C2	C4	H8	110.873
C2	C4	H11	110.994	C2	C4	H12	110.994
C3	C1	H5	116.313	C4	C2	H6	116.313
H7	C3	H9	108.296	H7	C3	H10	108.296
H8	C4	H11	108.296	H8	C4	H12	108.296
H9	C3	H10	107.254	H11	C4	H12	107.254

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

using model chemistry: B1B95/3-21G

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	-0.191
2	C	-0.191
3	C	-0.647
4	C	-0.647
5	H	0.193
6	H	0.193
7	H	0.211
8	H	0.211
9	H	0.217
10	H	0.217
11	H	0.217
12	H	0.217

	x	y	z
x	5.636	0.428	0.000
y	0.428	8.515	0.000
z	0.000	0.000	3.906

<r²>	111.293
(<r²>)^1/2	10.550

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

using model chemistry: B1B95/3-21G

States and conformations

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