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	hartrees
Energy at 0K	-157.167761
Energy at 298.15K	-157.175469
Nuclear repulsion energy	115.694035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3009	0.00
2	A	3129	2994	0.00
3	A	3039	2908	0.00
4	A	1773	1696	0.00
5	A	1514	1448	0.00
6	A	1437	1375	0.00
7	A	1342	1284	0.00
8	A	1180	1129	0.00
9	A	887	849	0.00
10	A	501	479	0.00
11	A	3094	2960	51.66
12	A	1504	1439	13.83
13	A	1077	1031	0.04
14	A	1009	965	30.68
15	A	246	235	3.54
16	A	176	168	1.19
17	A	3094	2960	0.00
18	A	1505	1439	0.00
19	A	1071	1025	0.00
20	A	753	720	0.00
21	A	230	220	0.00
22	A	3152	3015	84.32
23	A	3128	2992	12.87
24	A	3039	2907	71.33
25	A	1522	1456	16.64
26	A	1436	1374	3.34
27	A	1340	1282	4.96
28	A	1098	1051	1.96
29	A	995	952	16.38
30	A	277	265	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.000
C2	0.000	-0.668	0.000
C3	-1.223	1.532	0.000
C4	1.223	-1.532	0.000
H5	0.959	1.190	0.000
H6	-0.959	-1.190	0.000
H7	-2.140	0.933	0.000
H8	2.140	-0.933	0.000
H9	-1.248	2.189	0.880
H10	-1.248	2.189	-0.880
H11	1.248	-2.189	0.880
H12	1.248	-2.189	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3351	1.4979	2.5170	1.0924	2.0909	2.1560	2.6718	2.1558	2.1558	3.2392	3.2392
C2	1.3351		2.5170	1.4979	2.0909	1.0924	2.6718	2.1560	3.2392	3.2392	2.1558	2.1558
C3	1.4979	2.5170		3.9211	2.2089	2.7354	1.0953	4.1693	1.0985	1.0985	4.5530	4.5530
C4	2.5170	1.4979	3.9211		2.7354	2.2089	4.1693	1.0953	4.5530	4.5530	1.0985	1.0985
H5	1.0924	2.0909	2.2089	2.7354		3.0575	3.1095	2.4290	2.5778	2.5778	3.5039	3.5039
H6	2.0909	1.0924	2.7354	2.2089	3.0575		2.4290	3.1095	3.5039	3.5039	2.5778	2.5778
H7	2.1560	2.6718	1.0953	4.1693	3.1095	2.4290		4.6681	1.7742	1.7742	4.6900	4.6900
H8	2.6718	2.1560	4.1693	1.0953	2.4290	3.1095	4.6681		4.6900	4.6900	1.7742	1.7742
H9	2.1558	3.2392	1.0985	4.5530	2.5778	3.5039	1.7742	4.6900		1.7607	5.0396	5.3383
H10	2.1558	3.2392	1.0985	4.5530	2.5778	3.5039	1.7742	4.6900	1.7607		5.3383	5.0396
H11	3.2392	2.1558	4.5530	1.0985	3.5039	2.5778	4.6900	1.7742	5.0396	5.3383		1.7607
H12	3.2392	2.1558	4.5530	1.0985	3.5039	2.5778	4.6900	1.7742	5.3383	5.0396	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.259	C1	C2	H6	118.595
C1	C3	H7	111.542	C1	C3	H9	111.335
C1	C3	H10	111.335	C2	C1	C3	125.259
C2	C1	H5	118.595	C2	C4	H8	111.542
C2	C4	H11	111.335	C2	C4	H12	111.335
C3	C1	H5	116.146	C4	C2	H6	116.146
H7	C3	H9	107.938	H7	C3	H10	107.938
H8	C4	H11	107.938	H8	C4	H12	107.938
H9	C3	H10	106.529	H11	C4	H12	106.529

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.144	-0.116
2	C	-0.116	-0.103
3	H	0.144	-0.368
4	C	-0.116	-0.357
5	H	0.174	0.133
6	H	0.176	0.131
7	H	0.176	0.108
8	C	-0.555	0.104
9	H	0.174	0.119
10	H	0.176	0.119
11	H	0.176	0.115
12	C	-0.555	0.115

<r²>	111.647
(<r²>)^1/2	10.566

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

using model chemistry: B3PW91/6-31G*

States and conformations

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