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	hartrees
Energy at 0K	-157.053145
Energy at 298.15K	-157.060738
HF Energy	-157.053145
Nuclear repulsion energy	117.241840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	3041	49.04
2	A₁	3049	3012	9.31
3	A₁	2958	2922	14.43
4	A₁	1682	1662	5.97
5	A₁	1441	1423	5.49
6	A₁	1362	1346	5.65
7	A₁	1251	1236	0.03
8	A₁	991	979	0.81
9	A₁	856	845	0.56
10	A₁	278	274	0.01
11	A₂	3002	2966	0.00
12	A₂	1427	1410	0.00
13	A₂	1019	1006	0.00
14	A₂	969	957	0.00
15	A₂	387	382	0.00
16	A₂	139	138	0.00
17	B₁	3002	2966	32.31
18	B₁	1431	1414	12.28
19	B₁	1023	1010	2.95
20	B₁	670	662	39.10
21	B₁	122	121	1.15
22	B₂	3058	3021	15.56
23	B₂	3038	3002	3.17
24	B₂	2956	2920	39.11
25	B₂	1435	1418	3.96
26	B₂	1389	1372	13.57
27	B₂	1338	1321	0.50
28	B₂	1120	1106	0.25
29	B₂	962	950	20.19
30	B₂	553	546	7.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	0.648
C2	0.000	-0.674	0.648
C3	0.000	1.629	-0.512
C4	0.000	-1.629	-0.512
H5	0.000	1.164	1.627
H6	0.000	-1.164	1.627
H7	0.000	1.137	-1.489
H8	0.000	-1.137	-1.489
H9	-0.881	2.289	-0.478
H10	0.881	2.289	-0.478
H11	0.881	-2.289	-0.478
H12	-0.881	-2.289	-0.478

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3476	1.5023	2.5783	1.0945	2.0821	2.1868	2.8012	2.1572	2.1572	3.2900	3.2900
C2	1.3476		2.5783	1.5023	2.0821	1.0945	2.8012	2.1868	3.2900	3.2900	2.1572	2.1572
C3	1.5023	2.5783		3.2579	2.1881	3.5174	1.0945	2.9336	1.1016	1.1016	4.0164	4.0164
C4	2.5783	1.5023	3.2579		3.5174	2.1881	2.9336	1.0945	4.0164	4.0164	1.1016	1.1016
H5	1.0945	2.0821	2.1881	3.5174		2.3279	3.1159	3.8733	2.5437	2.5437	4.1388	4.1388
H6	2.0821	1.0945	3.5174	2.1881	2.3279		3.8733	3.1159	4.1388	4.1388	2.5437	2.5437
H7	2.1868	2.8012	1.0945	2.9336	3.1159	3.8733		2.2738	1.7686	1.7686	3.6796	3.6796
H8	2.8012	2.1868	2.9336	1.0945	3.8733	3.1159	2.2738		3.6796	3.6796	1.7686	1.7686
H9	2.1572	3.2900	1.1016	4.0164	2.5437	4.1388	1.7686	3.6796		1.7621	4.9062	4.5789
H10	2.1572	3.2900	1.1016	4.0164	2.5437	4.1388	1.7686	3.6796	1.7621		4.5789	4.9062
H11	3.2900	2.1572	4.0164	1.1016	4.1388	2.5437	3.6796	1.7686	4.9062	4.5789		1.7621
H12	3.2900	2.1572	4.0164	1.1016	4.1388	2.5437	3.6796	1.7686	4.5789	4.9062	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	129.478	C1	C2	H6	116.604
C1	C3	H7	113.806	C1	C3	H9	110.936
C1	C3	H10	110.936	C2	C1	C3	129.478
C2	C1	H5	116.604	C2	C4	H8	113.806
C2	C4	H11	110.936	C2	C4	H12	110.936
C3	C1	H5	113.917	C4	C2	H6	113.917
H7	C3	H9	107.285	H7	C3	H10	107.285
H8	C4	H11	107.285	H8	C4	H12	107.285
H9	C3	H10	106.212	H11	C4	H12	106.212

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.120
2	C	-0.120
3	C	-0.204
4	C	-0.204
5	H	0.082
6	H	0.082
7	H	0.070
8	H	0.070
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086

<r²>	99.780
(<r²>)^1/2	9.989

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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