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	hartrees
Energy at 0K	-306.189050
Energy at 298.15K	-306.194884
Nuclear repulsion energy	224.742795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	3066	0.00
2	A_g	2985	2954	0.00
3	A_g	1728	1710	0.00
4	A_g	1423	1409	0.00
5	A_g	1351	1337	0.00
6	A_g	1234	1222	0.00
7	A_g	980	969	0.00
8	A_g	666	659	0.00
9	A_g	503	498	0.00
10	A_g	351	347	0.00
11	A_u	3043	3012	7.04
12	A_u	1420	1405	25.84
13	A_u	920	910	6.16
14	A_u	331	328	2.46
15	A_u	103	102	0.06
16	A_u	49	49	10.17
17	B_g	3044	3012	0.00
18	B_g	1426	1411	0.00
19	B_g	1032	1021	0.00
20	B_g	607	600	0.00
21	B_g	97	96	0.00
22	B_u	3099	3066	19.04
23	B_u	2985	2954	0.53
24	B_u	1735	1717	221.55
25	B_u	1425	1410	35.81
26	B_u	1345	1331	95.62
27	B_u	1103	1092	83.98
28	B_u	887	878	24.14
29	B_u	526	521	35.00
30	B_u	230	228	15.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.776	0.000
C2	0.081	-0.776	0.000
C3	1.198	1.573	0.000
C4	-1.198	-1.573	0.000
O5	-1.198	1.265	0.000
O6	1.198	-1.265	0.000
H7	0.971	2.646	0.000
H8	-0.971	-2.646	0.000
H9	1.812	1.313	0.877
H10	1.812	1.313	-0.877
H11	-1.812	-1.313	0.877
H12	-1.812	-1.313	-0.877

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5603	1.5071	2.6012	1.2201	2.4089	2.1452	3.5355	2.1540	2.1540	2.8512	2.8512
C2	1.5603		2.6012	1.5071	2.4089	1.2201	3.5355	2.1452	2.8512	2.8512	2.1540	2.1540
C3	1.5071	2.6012		3.9548	2.4166	2.8380	1.0965	4.7436	1.1017	1.1017	4.2613	4.2613
C4	2.6012	1.5071	3.9548		2.8380	2.4166	4.7436	1.0965	4.2613	4.2613	1.1017	1.1017
O5	1.2201	2.4089	2.4166	2.8380		3.4854	2.5715	3.9173	3.1360	3.1360	2.7913	2.7913
O6	2.4089	1.2201	2.8380	2.4166	3.4854		3.9173	2.5715	2.7913	2.7913	3.1360	3.1360
H7	2.1452	3.5355	1.0965	4.7436	2.5715	3.9173		5.6363	1.8036	1.8036	4.9176	4.9176
H8	3.5355	2.1452	4.7436	1.0965	3.9173	2.5715	5.6363		4.9176	4.9176	1.8036	1.8036
H9	2.1540	2.8512	1.1017	4.2613	3.1360	2.7913	1.8036	4.9176		1.7546	4.4750	4.8066
H10	2.1540	2.8512	1.1017	4.2613	3.1360	2.7913	1.8036	4.9176	1.7546		4.8066	4.4750
H11	2.8512	2.1540	4.2613	1.1017	2.7913	3.1360	4.9176	1.8036	4.4750	4.8066		1.7546
H12	2.8512	2.1540	4.2613	1.1017	2.7913	3.1360	4.9176	1.8036	4.8066	4.4750	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.981	C1	C2	O6	119.579
C1	C3	H7	109.956	C1	C3	H9	110.354
C1	C3	H10	110.354	C2	C1	C3	115.981
C2	C1	O5	119.579	C2	C4	H8	109.956
C2	C4	H11	110.354	C2	C4	H12	110.354
C3	C1	O5	124.440	C4	C2	O6	124.440
H7	C3	H9	110.269	H7	C3	H10	110.269
H8	C4	H11	110.269	H8	C4	H12	110.269
H9	C3	H10	105.563	H11	C4	H12	105.563

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

using model chemistry: PBEPBE/6-311G*

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	0.209
2	C	0.209
3	C	-0.707
4	C	-0.707
5	O	-0.243
6	O	-0.243
7	H	0.241
8	H	0.241
9	H	0.250
10	H	0.250
11	H	0.250
12	H	0.250

	x	y	z
x	8.767	0.336	0.000
y	0.336	8.129	0.000
z	0.000	0.000	5.112

<r²>	164.496
(<r²>)^1/2	12.826

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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