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	hartrees
Energy at 0K	-156.998204
Energy at 298.15K	-157.005843
Nuclear repulsion energy	114.893677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3040	0.00
2	A	3042	3024	0.00
3	A	2953	2936	0.00
4	A	1706	1696	0.00
5	A	1408	1399	0.00
6	A	1344	1336	0.00
7	A	1272	1265	0.00
8	A	1130	1123	0.00
9	A	856	851	0.00
10	A	489	487	0.00
11	A	3011	2993	37.39
12	A	1398	1390	12.49
13	A	1017	1011	0.01
14	A	964	958	24.50
15	A	240	239	3.10
16	A	182	181	1.82
17	A	3011	2994	0.00
18	A	1398	1390	0.00
19	A	1009	1003	0.00
20	A	726	722	0.00
21	A	236	234	0.00
22	A	3062	3044	78.50
23	A	3044	3026	6.05
24	A	2953	2935	70.86
25	A	1418	1410	16.95
26	A	1343	1335	1.58
27	A	1261	1253	6.68
28	A	1074	1068	5.77
29	A	944	938	17.05
30	A	273	272	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.589	0.000
C2	-0.326	-0.589	0.000
C3	-0.326	1.942	0.000
C4	0.326	-1.942	0.000
H5	1.432	0.578	0.000
H6	-1.432	-0.578	0.000
H7	-1.432	1.864	0.000
H8	1.432	-1.864	0.000
H9	-0.024	2.538	0.889
H10	-0.024	2.538	-0.889
H11	0.024	-2.538	0.889
H12	0.024	-2.538	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3468	1.5009	2.5310	1.1067	2.1101	2.1709	2.6911	2.1696	2.1696	3.2648	3.2648
C2	1.3468		2.5310	1.5009	2.1101	1.1067	2.6911	2.1709	3.2648	3.2648	2.1696	2.1696
C3	1.5009	2.5310		3.9374	2.2251	2.7514	1.1086	4.1917	1.1119	1.1119	4.5798	4.5798
C4	2.5310	1.5009	3.9374		2.7514	2.2251	4.1917	1.1086	4.5798	4.5798	1.1119	1.1119
H5	1.1067	2.1101	2.2251	2.7514		3.0887	3.1396	2.4415	2.5984	2.5984	3.5324	3.5324
H6	2.1101	1.1067	2.7514	2.2251	3.0887		2.4415	3.1396	3.5324	3.5324	2.5984	2.5984
H7	2.1709	2.6911	1.1086	4.1917	3.1396	2.4415		4.7006	1.7961	1.7961	4.7203	4.7203
H8	2.6911	2.1709	4.1917	1.1086	2.4415	3.1396	4.7006		4.7203	4.7203	1.7961	1.7961
H9	2.1696	3.2648	1.1119	4.5798	2.5984	3.5324	1.7961	4.7203		1.7776	5.0754	5.3776
H10	2.1696	3.2648	1.1119	4.5798	2.5984	3.5324	1.7961	4.7203	1.7776		5.3776	5.0754
H11	3.2648	2.1696	4.5798	1.1119	3.5324	2.5984	4.7203	1.7961	5.0754	5.3776		1.7776
H12	3.2648	2.1696	4.5798	1.1119	3.5324	2.5984	4.7203	1.7961	5.3776	5.0754	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.351	C1	C2	H6	118.310
C1	C3	H7	111.711	C1	C3	H9	111.407
C1	C3	H10	111.407	C2	C1	C3	125.351
C2	C1	H5	118.310	C2	C4	H8	111.711
C2	C4	H11	111.407	C2	C4	H12	111.407
C3	C1	H5	116.339	C4	C2	H6	116.339
H7	C3	H9	107.967	H7	C3	H10	107.967
H8	C4	H11	107.967	H8	C4	H12	107.967
H9	C3	H10	106.130	H11	C4	H12	106.130

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.078
2	C	-0.078
3	C	-0.018
4	C	-0.018
5	H	-0.020
6	H	-0.020
7	H	0.027
8	H	0.027
9	H	0.044
10	H	0.044
11	H	0.044
12	H	0.044

	x	y	z
x	6.610	0.259	0.000
y	0.259	10.047	0.000
z	0.000	0.000	4.769

<r²>	113.073
(<r²>)^1/2	10.634

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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