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	hartrees
Energy at 0K	-266.565172
Energy at 298.15K	-266.569275
HF Energy	-265.729927
Nuclear repulsion energy	159.707561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3050	6.20
2	A'	3080	2942	1.07
3	A'	3014	2879	69.82
4	A'	1815	1734	6.64
5	A'	1793	1712	183.41
6	A'	1492	1425	12.96
7	A'	1434	1370	24.46
8	A'	1400	1337	3.15
9	A'	1275	1218	21.28
10	A'	1035	989	2.18
11	A'	796	760	11.30
12	A'	581	555	12.95
13	A'	492	470	24.29
14	A'	255	244	15.13
15	A"	3151	3010	5.42
16	A"	1487	1421	9.31
17	A"	1079	1031	1.12
18	A"	917	876	0.00
19	A"	460	439	1.21
20	A"	127	121	5.70
21	A"	90	86	18.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.844	-0.729	0.000
C2	0.000	0.554	0.000
C3	1.496	0.389	0.000
O4	-0.361	-1.835	0.000
O5	-0.583	1.617	0.000
H6	-1.932	-0.546	0.000
H7	1.970	1.368	0.000
H8	1.803	-0.183	0.878
H9	1.803	-0.183	-0.878

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5358	2.5935	1.2075	2.3606	1.1033	3.5100	2.8419	2.8419
C2	1.5358		1.5046	2.4163	1.2126	2.2236	2.1319	2.1363	2.1363
C3	2.5935	1.5046		2.8974	2.4142	3.5534	1.0879	1.0918	1.0918
O4	1.2075	2.4163	2.8974		3.4596	2.0328	3.9618	2.8604	2.8604
O5	2.3606	1.2126	2.4142	3.4596		2.5497	2.5654	3.1150	3.1150
H6	1.1033	2.2236	3.5534	2.0328	2.5497		4.3469	3.8542	3.8542
H7	3.5100	2.1319	1.0879	3.9618	2.5654	4.3469		1.7900	1.7900
H8	2.8419	2.1363	1.0918	2.8604	3.1150	3.8542	1.7900		1.7552
H9	2.8419	2.1363	1.0918	2.8604	3.1150	3.8542	1.7900	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.072	C1	C2	O5	117.910
C2	C1	O4	123.035	C2	C1	H6	113.816
C2	C3	H7	109.587	C2	C3	H8	109.701
C2	C3	H9	109.701	C3	C2	O5	125.018
O4	C1	H6	123.148	H7	C3	H8	110.413
H7	C3	H9	110.413	H8	C3	H9	106.988

All results from a given calculation for C₃H₄O₂ (Methyl glyoxal)

using model chemistry: QCISD/TZVP

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 C3H4O2 (Methyl glyoxal)

using model chemistry: QCISD/TZVP

States and conformations

All results from a given calculation for C₃H₄O₂ (Methyl glyoxal)