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	hartrees
Energy at 0K	-304.786336
Energy at 298.15K	-304.792321
Nuclear repulsion energy	225.091117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3062	0.00
2	A_g	3069	2961	0.00
3	A_g	1747	1686	0.00
4	A_g	1512	1459	0.00
5	A_g	1443	1392	0.00
6	A_g	1251	1207	0.00
7	A_g	1025	989	0.00
8	A_g	665	642	0.00
9	A_g	543	524	0.00
10	A_g	375	362	0.00
11	A_u	3119	3009	3.72
12	A_u	1529	1476	27.47
13	A_u	1012	976	10.06
14	A_u	388	375	1.76
15	A_u	120	116	2.93
16	A_u	17	17	6.34
17	B_g	3119	3010	0.00
18	B_g	1535	1481	0.00
19	B_g	1114	1075	0.00
20	B_g	680	656	0.00
21	B_g	50	49	0.00
22	B_u	3173	3062	13.38
23	B_u	3068	2961	0.03
24	B_u	1743	1682	114.26
25	B_u	1515	1462	32.49
26	B_u	1442	1391	93.91
27	B_u	1153	1112	92.09
28	B_u	911	879	27.78
29	B_u	534	515	29.97
30	B_u	251	242	18.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.766	0.000
C2	0.083	-0.766	0.000
C3	1.214	1.536	0.000
C4	-1.214	-1.536	0.000
O5	-1.214	1.258	0.000
O6	1.214	-1.258	0.000
H7	1.014	2.608	0.000
H8	-1.014	-2.608	0.000
H9	1.809	1.261	0.878
H10	1.809	1.261	-0.878
H11	-1.809	-1.261	0.878
H12	-1.809	-1.261	-0.878

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5404	1.5093	2.5645	1.2335	2.4041	2.1443	3.4996	2.1443	2.1443	2.8030	2.8030
C2	1.5404		2.5645	1.5093	2.4041	1.2335	3.4996	2.1443	2.8030	2.8030	2.1443	2.1443
C3	1.5093	2.5645		3.9162	2.4446	2.7940	1.0906	4.7050	1.0957	1.0957	4.2114	4.2114
C4	2.5645	1.5093	3.9162		2.7940	2.4446	4.7050	1.0906	4.2114	4.2114	1.0957	1.0957
O5	1.2335	2.4041	2.4446	2.7940		3.4970	2.6051	3.8713	3.1483	3.1483	2.7334	2.7334
O6	2.4041	1.2335	2.7940	2.4446	3.4970		3.8713	2.6051	2.7334	2.7334	3.1483	3.1483
H7	2.1443	3.4996	1.0906	4.7050	2.6051	3.8713		5.5961	1.7939	1.7939	4.8692	4.8692
H8	3.4996	2.1443	4.7050	1.0906	3.8713	2.6051	5.5961		4.8692	4.8692	1.7939	1.7939
H9	2.1443	2.8030	1.0957	4.2114	3.1483	2.7334	1.7939	4.8692		1.7568	4.4103	4.7473
H10	2.1443	2.8030	1.0957	4.2114	3.1483	2.7334	1.7939	4.8692	1.7568		4.7473	4.4103
H11	2.8030	2.1443	4.2114	1.0957	2.7334	3.1483	4.8692	1.7939	4.4103	4.7473		1.7568
H12	2.8030	2.1443	4.2114	1.0957	2.7334	3.1483	4.8692	1.7939	4.7473	4.4103	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.472	C1	C2	O6	119.746
C1	C3	H7	110.085	C1	C3	H9	109.787
C1	C3	H10	109.787	C2	C1	C3	114.472
C2	C1	O5	119.746	C2	C4	H8	110.085
C2	C4	H11	109.787	C2	C4	H12	109.787
C3	C1	O5	125.781	C4	C2	O6	125.781
H7	C3	H9	110.270	H7	C3	H10	110.270
H8	C4	H11	110.270	H8	C4	H12	110.270
H9	C3	H10	106.581	H11	C4	H12	106.581

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

using model chemistry: B3LYP/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	0.357
2	C	0.357
3	C	-0.620
4	C	-0.620
5	O	-0.427
6	O	-0.427
7	H	0.222
8	H	0.222
9	H	0.234
10	H	0.234
11	H	0.234
12	H	0.234

	x	y	z
x	7.433	-0.030	0.000
y	-0.030	6.532	0.000
z	0.000	0.000	4.135

<r²>	162.806
(<r²>)^1/2	12.760

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

using model chemistry: B3LYP/3-21G

States and conformations

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