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	hartrees
Energy at 0K	-305.660807
Energy at 298.15K	-305.666956
Nuclear repulsion energy	224.776363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3196	3066	0.00
2	A_g	3079	2954	0.00
3	A_g	1825	1751	0.00
4	A_g	1459	1400	0.00
5	A_g	1413	1356	0.00
6	A_g	1319	1266	0.00
7	A_g	1019	978	0.00
8	A_g	706	677	0.00
9	A_g	535	513	0.00
10	A_g	365	350	0.00
11	A_u	3161	3033	8.53
12	A_u	1466	1406	16.36
13	A_u	968	928	3.60
14	A_u	355	341	5.40
15	A_u	129	123	0.03
16	A_u	63	60	8.41
17	B_g	3161	3032	0.00
18	B_g	1470	1410	0.00
19	B_g	1074	1031	0.00
20	B_g	627	601	0.00
21	B_g	126	121	0.00
22	B_u	3197	3067	13.49
23	B_u	3078	2953	4.14
24	B_u	1806	1732	192.59
25	B_u	1458	1399	23.65
26	B_u	1395	1338	42.98
27	B_u	1146	1100	74.82
28	B_u	928	890	14.13
29	B_u	540	518	41.54
30	B_u	240	230	14.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.771	0.000
C2	0.082	-0.771	0.000
C3	1.200	1.578	0.000
C4	-1.200	-1.578	0.000
O5	-1.200	1.255	0.000
O6	1.200	-1.255	0.000
H7	0.959	2.651	0.000
H8	-0.959	-2.651	0.000
H9	1.806	1.319	0.886
H10	1.806	1.319	-0.886
H11	-1.806	-1.319	0.886
H12	-1.806	-1.319	-0.886

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5502	1.5154	2.6012	1.2186	2.3977	2.1495	3.5326	2.1564	2.1564	2.8499	2.8499
C2	1.5502		2.6012	1.5154	2.3977	1.2186	3.5326	2.1495	2.8499	2.8499	2.1564	2.1564
C3	1.5154	2.6012		3.9651	2.4224	2.8330	1.1005	4.7485	1.1039	1.1039	4.2677	4.2677
C4	2.6012	1.5154	3.9651		2.8330	2.4224	4.7485	1.1005	4.2677	4.2677	1.1039	1.1039
O5	1.2186	2.3977	2.4224	2.8330		3.4735	2.5712	3.9140	3.1348	3.1348	2.7885	2.7885
O6	2.3977	1.2186	2.8330	2.4224	3.4735		3.9140	2.5712	2.7885	2.7885	3.1348	3.1348
H7	2.1495	3.5326	1.1005	4.7485	2.5712	3.9140		5.6388	1.8108	1.8108	4.9183	4.9183
H8	3.5326	2.1495	4.7485	1.1005	3.9140	2.5712	5.6388		4.9183	4.9183	1.8108	1.8108
H9	2.1564	2.8499	1.1039	4.2677	3.1348	2.7885	1.8108	4.9183		1.7715	4.4724	4.8105
H10	2.1564	2.8499	1.1039	4.2677	3.1348	2.7885	1.8108	4.9183	1.7715		4.8105	4.4724
H11	2.8499	2.1564	4.2677	1.1039	2.7885	3.1348	4.9183	1.8108	4.4724	4.8105		1.7715
H12	2.8499	2.1564	4.2677	1.1039	2.7885	3.1348	4.9183	1.8108	4.8105	4.4724	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.095	C1	C2	O6	119.509
C1	C3	H7	109.491	C1	C3	H9	109.836
C1	C3	H10	109.836	C2	C1	C3	116.095
C2	C1	O5	119.509	C2	C4	H8	109.491
C2	C4	H11	109.836	C2	C4	H12	109.836
C3	C1	O5	124.396	C4	C2	O6	124.396
H7	C3	H9	110.461	H7	C3	H10	110.461
H8	C4	H11	110.461	H8	C4	H12	110.461
H9	C3	H10	106.722	H11	C4	H12	106.722

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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