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	hartrees
Energy at 0K	-306.369472
Energy at 298.15K	-306.375621
Nuclear repulsion energy	227.291417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3069	0.00
2	A_g	3080	2950	0.00
3	A_g	1848	1770	0.00
4	A_g	1451	1389	0.00
5	A_g	1395	1336	0.00
6	A_g	1299	1244	0.00
7	A_g	1010	968	0.00
8	A_g	698	669	0.00
9	A_g	530	508	0.00
10	A_g	359	344	0.00
11	A_u	3154	3021	2.38
12	A_u	1458	1396	18.42
13	A_u	948	908	6.36
14	A_u	353	338	5.00
15	A_u	145	139	0.01
16	A_u	63	60	9.94
17	B_g	3155	3021	0.00
18	B_g	1463	1401	0.00
19	B_g	1071	1026	0.00
20	B_g	628	601	0.00
21	B_g	140	134	0.00
22	B_u	3206	3070	10.66
23	B_u	3080	2950	0.27
24	B_u	1850	1772	229.91
25	B_u	1451	1389	24.99
26	B_u	1380	1321	70.46
27	B_u	1137	1089	85.38
28	B_u	919	880	16.83
29	B_u	532	510	40.70
30	B_u	235	225	16.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.765	0.000
C2	0.082	-0.765	0.000
C3	1.189	1.557	0.000
C4	-1.189	-1.557	0.000
O5	-1.189	1.240	0.000
O6	1.189	-1.240	0.000
H7	0.965	2.621	0.000
H8	-0.965	-2.621	0.000
H9	1.789	1.289	0.871
H10	1.789	1.289	-0.871
H11	-1.789	-1.289	0.871
H12	-1.789	-1.289	-0.871

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5397	1.4975	2.5727	1.2042	2.3746	2.1306	3.4994	2.1301	2.1301	2.8100	2.8100
C2	1.5397		2.5727	1.4975	2.3746	1.2042	3.4994	2.1306	2.8100	2.8100	2.1301	2.1301
C3	1.4975	2.5727		3.9181	2.3988	2.7973	1.0870	4.7005	1.0917	1.0917	4.2109	4.2109
C4	2.5727	1.4975	3.9181		2.7973	2.3988	4.7005	1.0870	4.2109	4.2109	1.0917	1.0917
O5	1.2042	2.3746	2.3988	2.7973		3.4362	2.5586	3.8675	3.1036	3.1036	2.7421	2.7421
O6	2.3746	1.2042	2.7973	2.3988	3.4362		3.8675	2.5586	2.7421	2.7421	3.1036	3.1036
H7	2.1306	3.4994	1.0870	4.7005	2.5586	3.8675		5.5858	1.7921	1.7921	4.8618	4.8618
H8	3.4994	2.1306	4.7005	1.0870	3.8675	2.5586	5.5858		4.8618	4.8618	1.7921	1.7921
H9	2.1301	2.8100	1.0917	4.2109	3.1036	2.7421	1.7921	4.8618		1.7430	4.4111	4.7430
H10	2.1301	2.8100	1.0917	4.2109	3.1036	2.7421	1.7921	4.8618	1.7430		4.7430	4.4111
H11	2.8100	2.1301	4.2109	1.0917	2.7421	3.1036	4.8618	1.7921	4.4111	4.7430		1.7430
H12	2.8100	2.1301	4.2109	1.0917	2.7421	3.1036	4.8618	1.7921	4.7430	4.4111	1.7430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.778	C1	C2	O6	119.358
C1	C3	H7	110.040	C1	C3	H9	109.713
C1	C3	H10	109.713	C2	C1	C3	115.778
C2	C1	O5	119.358	C2	C4	H8	110.040
C2	C4	H11	109.713	C2	C4	H12	109.713
C3	C1	O5	124.864	C4	C2	O6	124.864
H7	C3	H9	110.682	H7	C3	H10	110.682
H8	C4	H11	110.682	H8	C4	H12	110.682
H9	C3	H10	105.930	H11	C4	H12	105.930

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.297
2	C	0.297
3	C	-0.505
4	C	-0.505
5	O	-0.289
6	O	-0.289
7	H	0.155
8	H	0.155
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171

	x	y	z
x	8.123	0.197	0.000
y	0.197	7.596	0.000
z	0.000	0.000	4.995

<r²>	160.586
(<r²>)^1/2	12.672

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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