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	hartrees
Energy at 0K	-304.651773
Energy at 298.15K	-304.658068
Nuclear repulsion energy	226.430536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3072	0.00
2	A_g	3094	2960	0.00
3	A_g	1785	1708	0.00
4	A_g	1510	1444	0.00
5	A_g	1447	1385	0.00
6	A_g	1276	1221	0.00
7	A_g	1037	992	0.00
8	A_g	682	652	0.00
9	A_g	551	528	0.00
10	A_g	389	372	0.00
11	A_u	3154	3018	1.35
12	A_u	1531	1465	32.69
13	A_u	1012	969	12.27
14	A_u	394	377	1.66
15	A_u	142	136	0.90
16	A_u	69	66	9.00
17	B_g	3155	3018	0.00
18	B_g	1537	1471	0.00
19	B_g	1117	1069	0.00
20	B_g	686	656	0.00
21	B_g	110	105	0.00
22	B_u	3211	3072	9.42
23	B_u	3094	2960	0.49
24	B_u	1780	1703	123.40
25	B_u	1512	1447	31.31
26	B_u	1446	1383	115.10
27	B_u	1163	1112	95.69
28	B_u	933	893	21.71
29	B_u	532	509	30.36
30	B_u	265	254	19.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.760	0.000
C2	0.082	-0.760	0.000
C3	1.210	1.519	0.000
C4	-1.210	-1.519	0.000
O5	-1.210	1.247	0.000
O6	1.210	-1.247	0.000
H7	1.020	2.590	0.000
H8	-1.020	-2.590	0.000
H9	1.802	1.238	0.876
H10	1.802	1.238	-0.876
H11	-1.802	-1.238	0.876
H12	-1.802	-1.238	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5298	1.4986	2.5434	1.2289	2.3876	2.1359	3.4795	2.1316	2.1316	2.7784	2.7784
C2	1.5298		2.5434	1.4986	2.3876	1.2289	3.4795	2.1359	2.7784	2.7784	2.1316	2.1316
C3	1.4986	2.5434		3.8844	2.4361	2.7660	1.0881	4.6754	1.0934	1.0934	4.1763	4.1763
C4	2.5434	1.4986	3.8844		2.7660	2.4361	4.6754	1.0881	4.1763	4.1763	1.0934	1.0934
O5	1.2289	2.3876	2.4361	2.7660		3.4758	2.6035	3.8421	3.1368	3.1368	2.7007	2.7007
O6	2.3876	1.2289	2.7660	2.4361	3.4758		3.8421	2.6035	2.7007	2.7007	3.1368	3.1368
H7	2.1359	3.4795	1.0881	4.6754	2.6035	3.8421		5.5676	1.7906	1.7906	4.8359	4.8359
H8	3.4795	2.1359	4.6754	1.0881	3.8421	2.6035	5.5676		4.8359	4.8359	1.7906	1.7906
H9	2.1316	2.7784	1.0934	4.1763	3.1368	2.7007	1.7906	4.8359		1.7520	4.3722	4.7101
H10	2.1316	2.7784	1.0934	4.1763	3.1368	2.7007	1.7906	4.8359	1.7520		4.7101	4.3722
H11	2.7784	2.1316	4.1763	1.0934	2.7007	3.1368	4.8359	1.7906	4.3722	4.7101		1.7520
H12	2.7784	2.1316	4.1763	1.0934	2.7007	3.1368	4.8359	1.7906	4.7101	4.3722	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.249	C1	C2	O6	119.484
C1	C3	H7	110.321	C1	C3	H9	109.656
C1	C3	H10	109.656	C2	C1	C3	114.249
C2	C1	O5	119.484	C2	C4	H8	110.321
C2	C4	H11	109.656	C2	C4	H12	109.656
C3	C1	O5	126.267	C4	C2	O6	126.267
H7	C3	H9	110.324	H7	C3	H10	110.324
H8	C4	H11	110.324	H8	C4	H12	110.324
H9	C3	H10	106.484	H11	C4	H12	106.484

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

using model chemistry: B1B95/3-21G

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	0.353
2	C	0.353
3	C	-0.674
4	C	-0.674
5	O	-0.433
6	O	-0.433
7	H	0.243
8	H	0.243
9	H	0.255
10	H	0.255
11	H	0.255
12	H	0.255

	x	y	z
x	7.397	-0.044	0.000
y	-0.044	6.410	0.000
z	0.000	0.000	4.119

<r²>	160.762
(<r²>)^1/2	12.679

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

using model chemistry: B1B95/3-21G

States and conformations

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