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	hartrees
Energy at 0K	-305.552152
Energy at 298.15K	-305.559142
HF Energy	-305.552152
Nuclear repulsion energy	270.479876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	3047	0.21
2	A₁	3336	3011	10.07
3	A₁	3164	2856	21.58
4	A₁	1988	1794	470.65
5	A₁	1872	1689	0.00
6	A₁	1578	1424	5.59
7	A₁	1536	1386	4.21
8	A₁	1290	1164	8.20
9	A₁	1042	940	3.86
10	A₁	935	844	4.89
11	A₁	821	741	2.03
12	A₁	538	485	3.61
13	A₂	1324	1195	0.00
14	A₂	1126	1016	0.00
15	A₂	824	744	0.00
16	A₂	396	358	0.00
17	B₁	3186	2875	18.20
18	B₁	1147	1035	0.96
19	B₁	1050	947	34.06
20	B₁	933	842	57.93
21	B₁	636	574	14.95
22	B₁	342	309	3.21
23	B₁	135	122	2.07
24	B₂	3374	3046	19.11
25	B₂	3335	3011	17.49
26	B₂	1836	1657	1.33
27	B₂	1551	1400	32.87
28	B₂	1512	1365	5.94
29	B₂	1381	1247	41.48
30	B₂	1236	1116	9.63
31	B₂	1058	955	5.35
32	B₂	618	557	0.11
33	B₂	491	443	20.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.814
C3	0.000	1.259	0.328
C4	0.000	-1.259	0.328
C5	0.000	1.255	-0.995
C6	0.000	-1.255	-0.995
O7	0.000	0.000	2.308
H8	0.000	2.170	0.898
H9	0.000	-2.170	0.898
H10	0.000	2.186	-1.537
H11	0.000	-2.186	-1.537
H12	0.865	0.000	-2.477
H13	-0.865	0.000	-2.477

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9236	1.4817	1.4817	2.4505	2.4505	1.1985	2.1805	2.1805	3.4330	3.4330	3.6894	3.6894
C2	2.9236		2.4848	2.4848	1.4988	1.4988	4.1221	3.4739	3.4739	2.2036	2.2036	1.0899	1.0899
C3	1.4817	2.4848		2.5180	1.3233	2.8411	2.3462	1.0750	3.4764	2.0832	3.9178	3.1941	3.1941
C4	1.4817	2.4848	2.5180		2.8411	1.3233	2.3462	3.4764	1.0750	3.9178	2.0832	3.1941	3.1941
C5	2.4505	1.4988	1.3233	2.8411		2.5104	3.5335	2.1031	3.9140	1.0774	3.4838	2.1260	2.1260
C6	2.4505	1.4988	2.8411	1.3233	2.5104		3.5335	3.9140	2.1031	3.4838	1.0774	2.1260	2.1260
O7	1.1985	4.1221	2.3462	2.3462	3.5335	3.5335		2.5878	2.5878	4.4233	4.4233	4.8625	4.8625
H8	2.1805	3.4739	1.0750	3.4764	2.1031	3.9140	2.5878		4.3406	2.4359	4.9911	4.1051	4.1051
H9	2.1805	3.4739	3.4764	1.0750	3.9140	2.1031	2.5878	4.3406		4.9911	2.4359	4.1051	4.1051
H10	3.4330	2.2036	2.0832	3.9178	1.0774	3.4838	4.4233	2.4359	4.9911		4.3722	2.5319	2.5319
H11	3.4330	2.2036	3.9178	2.0832	3.4838	1.0774	4.4233	4.9911	2.4359	4.3722		2.5319	2.5319
H12	3.6894	1.0899	3.1941	3.1941	2.1260	2.1260	4.8625	4.1051	4.1051	2.5319	2.5319		1.7305
H13	3.6894	1.0899	3.1941	3.1941	2.1260	2.1260	4.8625	4.1051	4.1051	2.5319	2.5319	1.7305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.660	C1	C3	H8	116.137
C1	C4	C6	121.660	C1	C4	H9	116.137
C2	C5	C3	123.290	C2	C5	H10	116.654
C2	C6	C4	123.290	C2	C6	H11	116.654
C3	C1	C4	116.350	C3	C1	O7	121.825
C3	C5	H10	120.056	C4	C1	O7	121.825
C4	C6	H11	120.056	C5	C2	C6	113.750
C5	C2	H12	109.410	C5	C2	H13	109.410
C5	C3	H8	122.203	C6	C2	H12	109.410
C6	C2	H13	109.410	C6	C4	H9	122.203
H12	C2	H13	105.091

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: HF/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
1	C	0.494
2	C	-0.268
3	C	-0.191
4	C	-0.191
5	C	-0.120
6	C	-0.120
7	O	-0.567
8	H	0.170
9	H	0.170
10	H	0.157
11	H	0.157
12	H	0.155
13	H	0.155

<r²>	185.820
(<r²>)^1/2	13.632

All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)