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	hartrees
Energy at 0K	-305.648298
Energy at 298.15K	-305.654507
Nuclear repulsion energy	225.228396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3067	0.00
2	A_g	3087	2954	0.00
3	A_g	1863	1783	0.00
4	A_g	1463	1400	0.00
5	A_g	1422	1360	0.00
6	A_g	1327	1270	0.00
7	A_g	1025	981	0.00
8	A_g	714	683	0.00
9	A_g	543	520	0.00
10	A_g	368	352	0.00
11	A_u	3171	3034	7.92
12	A_u	1469	1405	16.61
13	A_u	973	931	3.66
14	A_u	361	345	5.16
15	A_u	134	128	0.03
16	A_u	66	64	8.26
17	B_g	3171	3034	0.00
18	B_g	1473	1409	0.00
19	B_g	1081	1035	0.00
20	B_g	632	604	0.00
21	B_g	131	126	0.00
22	B_u	3206	3067	12.32
23	B_u	3087	2953	3.68
24	B_u	1853	1773	170.50
25	B_u	1462	1399	22.70
26	B_u	1400	1340	44.87
27	B_u	1151	1101	76.54
28	B_u	936	896	12.78
29	B_u	546	522	42.83
30	B_u	242	232	14.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.769	0.000
C2	0.082	-0.769	0.000
C3	1.197	1.579	0.000
C4	-1.197	-1.579	0.000
O5	-1.197	1.250	0.000
O6	1.197	-1.250	0.000
H7	0.951	2.652	0.000
H8	-0.951	-2.652	0.000
H9	1.803	1.324	0.886
H10	1.803	1.324	-0.886
H11	-1.803	-1.324	0.886
H12	-1.803	-1.324	-0.886

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5464	1.5142	2.5991	1.2137	2.3897	2.1481	3.5292	2.1559	2.1559	2.8503	2.8503
C2	1.5464		2.5991	1.5142	2.3897	1.2137	3.5292	2.1481	2.8503	2.8503	2.1559	2.1559
C3	1.5142	2.5991		3.9630	2.4160	2.8291	1.1001	4.7451	1.1035	1.1035	4.2675	4.2675
C4	2.5991	1.5142	3.9630		2.8291	2.4160	4.7451	1.1001	4.2675	4.2675	1.1035	1.1035
O5	1.2137	2.3897	2.4160	2.8291		3.4607	2.5652	3.9092	3.1289	3.1289	2.7882	2.7882
O6	2.3897	1.2137	2.8291	2.4160	3.4607		3.9092	2.5652	2.7882	2.7882	3.1289	3.1289
H7	2.1481	3.5292	1.1001	4.7451	2.5652	3.9092		5.6345	1.8094	1.8094	4.9170	4.9170
H8	3.5292	2.1481	4.7451	1.1001	3.9092	2.5652	5.6345		4.9170	4.9170	1.8094	1.8094
H9	2.1559	2.8503	1.1035	4.2675	3.1289	2.7882	1.8094	4.9170		1.7711	4.4739	4.8117
H10	2.1559	2.8503	1.1035	4.2675	3.1289	2.7882	1.8094	4.9170	1.7711		4.8117	4.4739
H11	2.8503	2.1559	4.2675	1.1035	2.7882	3.1289	4.9170	1.8094	4.4739	4.8117		1.7711
H12	2.8503	2.1559	4.2675	1.1035	2.7882	3.1289	4.9170	1.8094	4.8117	4.4739	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.247	C1	C2	O6	119.457
C1	C3	H7	109.480	C1	C3	H9	109.898
C1	C3	H10	109.898	C2	C1	C3	116.247
C2	C1	O5	119.457	C2	C4	H8	109.480
C2	C4	H11	109.898	C2	C4	H12	109.898
C3	C1	O5	124.296	C4	C2	O6	124.296
H7	C3	H9	110.395	H7	C3	H10	110.395
H8	C4	H11	110.395	H8	C4	H12	110.395
H9	C3	H10	106.742	H11	C4	H12	106.742

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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