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	hartrees
Energy at 0K	-304.670632
Energy at 298.15K	-304.676687
Nuclear repulsion energy	225.468949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	3063	0.00
2	A_g	3074	2954	0.00
3	A_g	1759	1691	0.00
4	A_g	1503	1445	0.00
5	A_g	1437	1382	0.00
6	A_g	1262	1213	0.00
7	A_g	1027	987	0.00
8	A_g	674	648	0.00
9	A_g	545	523	0.00
10	A_g	377	362	0.00
11	A_u	3133	3011	1.62
12	A_u	1520	1461	32.42
13	A_u	1006	967	12.76
14	A_u	391	376	1.31
15	A_u	120	116	2.72
16	A_u	36	35	7.29
17	B_g	3133	3012	0.00
18	B_g	1527	1467	0.00
19	B_g	1111	1068	0.00
20	B_g	681	655	0.00
21	B_g	62	59	0.00
22	B_u	3186	3063	10.58
23	B_u	3073	2954	0.33
24	B_u	1754	1686	119.07
25	B_u	1506	1448	34.50
26	B_u	1436	1381	113.33
27	B_u	1155	1110	97.68
28	B_u	921	885	23.84
29	B_u	535	514	29.36
30	B_u	251	241	19.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.764	0.000
C2	0.082	-0.764	0.000
C3	1.213	1.529	0.000
C4	-1.213	-1.529	0.000
O5	-1.213	1.257	0.000
O6	1.213	-1.257	0.000
H7	1.016	2.602	0.000
H8	-1.016	-2.602	0.000
H9	1.807	1.251	0.879
H10	1.807	1.251	-0.879
H11	-1.807	-1.251	0.879
H12	-1.807	-1.251	-0.879

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5375	1.5039	2.5565	1.2332	2.4009	2.1413	3.4937	2.1401	2.1401	2.7947	2.7947
C2	1.5375		2.5565	1.5039	2.4009	1.2332	3.4937	2.1413	2.7947	2.7947	2.1401	2.1401
C3	1.5039	2.5565		3.9026	2.4405	2.7861	1.0915	4.6940	1.0966	1.0966	4.1977	4.1977
C4	2.5565	1.5039	3.9026		2.7861	2.4405	4.6940	1.0915	4.1977	4.1977	1.0966	1.0966
O5	1.2332	2.4009	2.4405	2.7861		3.4937	2.6032	3.8647	3.1452	3.1452	2.7238	2.7238
O6	2.4009	1.2332	2.7861	2.4405	3.4937		3.8647	2.6032	2.7238	2.7238	3.1452	3.1452
H7	2.1413	3.4937	1.0915	4.6940	2.6032	3.8647		5.5874	1.7954	1.7954	4.8574	4.8574
H8	3.4937	2.1413	4.6940	1.0915	3.8647	2.6032	5.5874		4.8574	4.8574	1.7954	1.7954
H9	2.1401	2.7947	1.0966	4.1977	3.1452	2.7238	1.7954	4.8574		1.7573	4.3964	4.7346
H10	2.1401	2.7947	1.0966	4.1977	3.1452	2.7238	1.7954	4.8574	1.7573		4.7346	4.3964
H11	2.7947	2.1401	4.1977	1.0966	2.7238	3.1452	4.8574	1.7954	4.3964	4.7346		1.7573
H12	2.7947	2.1401	4.1977	1.0966	2.7238	3.1452	4.8574	1.7954	4.7346	4.3964	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.398	C1	C2	O6	119.719
C1	C3	H7	110.175	C1	C3	H9	109.777
C1	C3	H10	109.777	C2	C1	C3	114.398
C2	C1	O5	119.719	C2	C4	H8	110.175
C2	C4	H11	109.777	C2	C4	H12	109.777
C3	C1	O5	125.883	C4	C2	O6	125.883
H7	C3	H9	110.272	H7	C3	H10	110.272
H8	C4	H11	110.272	H8	C4	H12	110.272
H9	C3	H10	106.500	H11	C4	H12	106.500

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)

using model chemistry: B3PW91/3-21G

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	0.356
2	C	0.356
3	C	-0.687
4	C	-0.687
5	O	-0.431
6	O	-0.431
7	H	0.246
8	H	0.246
9	H	0.258
10	H	0.258
11	H	0.258
12	H	0.258

	x	y	z
x	7.455	-0.030	0.000
y	-0.030	6.515	0.000
z	0.000	0.000	4.147

<r²>	162.107
(<r²>)^1/2	12.732

All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)