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	hartrees
Energy at 0K	-306.338342
Energy at 298.15K	-306.344619
HF Energy	-306.338342
Nuclear repulsion energy	226.440636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3047	0.00
2	A_g	3104	2939	0.00
3	A_g	1890	1789	0.00
4	A_g	1490	1411	0.00
5	A_g	1431	1355	0.00
6	A_g	1322	1252	0.00
7	A_g	1029	975	0.00
8	A_g	708	671	0.00
9	A_g	537	509	0.00
10	A_g	365	345	0.00
11	A_u	3174	3006	2.21
12	A_u	1492	1412	21.72
13	A_u	981	929	5.69
14	A_u	356	337	5.47
15	A_u	168	159	0.14
16	A_u	73	69	10.24
17	B_g	3174	3006	0.00
18	B_g	1496	1416	0.00
19	B_g	1084	1027	0.00
20	B_g	631	597	0.00
21	B_g	166	157	0.00
22	B_u	3218	3048	7.12
23	B_u	3104	2939	0.23
24	B_u	1882	1782	236.32
25	B_u	1491	1412	26.40
26	B_u	1416	1341	70.46
27	B_u	1154	1093	87.27
28	B_u	936	887	13.16
29	B_u	546	517	43.63
30	B_u	242	229	17.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.768	0.000
C2	0.081	-0.768	0.000
C3	1.192	1.569	0.000
C4	-1.192	-1.569	0.000
O5	-1.192	1.242	0.000
O6	1.192	-1.242	0.000
H7	0.955	2.632	0.000
H8	-0.955	-2.632	0.000
H9	1.794	1.309	0.876
H10	1.794	1.309	-0.876
H11	-1.794	-1.309	0.876
H12	-1.794	-1.309	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5440	1.5043	2.5874	1.2085	2.3793	2.1328	3.5105	2.1389	2.1389	2.8311	2.8311
C2	1.5440		2.5874	1.5043	2.3793	1.2085	3.5105	2.1328	2.8311	2.8311	2.1389	2.1389
C3	1.5043	2.5874		3.9410	2.4071	2.8109	1.0897	4.7179	1.0940	1.0940	4.2387	4.2387
C4	2.5874	1.5043	3.9410		2.8109	2.4071	4.7179	1.0897	4.2387	4.2387	1.0940	1.0940
O5	1.2085	2.3793	2.4071	2.8109		3.4437	2.5580	3.8816	3.1127	3.1127	2.7638	2.7638
O6	2.3793	1.2085	2.8109	2.4071	3.4437		3.8816	2.5580	2.7638	2.7638	3.1127	3.1127
H7	2.1328	3.5105	1.0897	4.7179	2.5580	3.8816		5.6001	1.7950	1.7950	4.8843	4.8843
H8	3.5105	2.1328	4.7179	1.0897	3.8816	2.5580	5.6001		4.8843	4.8843	1.7950	1.7950
H9	2.1389	2.8311	1.0940	4.2387	3.1127	2.7638	1.7950	4.8843		1.7529	4.4411	4.7745
H10	2.1389	2.8311	1.0940	4.2387	3.1127	2.7638	1.7950	4.8843	1.7529		4.7745	4.4411
H11	2.8311	2.1389	4.2387	1.0940	2.7638	3.1127	4.8843	1.7950	4.4411	4.7745		1.7529
H12	2.8311	2.1389	4.2387	1.0940	2.7638	3.1127	4.8843	1.7950	4.7745	4.4411	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.157	C1	C2	O6	119.125
C1	C3	H7	109.581	C1	C3	H9	109.803
C1	C3	H10	109.803	C2	C1	C3	116.157
C2	C1	O5	119.125	C2	C4	H8	109.581
C2	C4	H11	109.803	C2	C4	H12	109.803
C3	C1	O5	124.718	C4	C2	O6	124.718
H7	C3	H9	110.568	H7	C3	H10	110.568
H8	C4	H11	110.568	H8	C4	H12	110.568
H9	C3	H10	106.475	H11	C4	H12	106.475

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

using model chemistry: M06-2X/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	0.373
2	C	0.373
3	C	-0.558
4	C	-0.558
5	O	-0.419
6	O	-0.419
7	H	0.197
8	H	0.197
9	H	0.203
10	H	0.203
11	H	0.203
12	H	0.203

	x	y	z
x	7.835	-0.047	0.000
y	-0.047	7.005	0.000
z	0.000	0.000	4.664

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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