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	hartrees
Energy at 0K	-266.441039
Energy at 298.15K	-266.445151
HF Energy	-265.645137
Nuclear repulsion energy	155.772240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3013	7.21
2	A	3095	2926	0.14
3	A	3075	2907	35.52
4	A	3038	2872	89.96
5	A	1807	1708	71.25
6	A	1784	1687	252.97
7	A	1492	1411	14.79
8	A	1447	1368	4.34
9	A	1442	1363	7.79
10	A	1345	1272	20.66
11	A	1234	1167	7.95
12	A	1112	1051	10.42
13	A	1098	1038	60.90
14	A	967	914	9.38
15	A	880	832	5.40
16	A	796	752	8.62
17	A	588	556	11.03
18	A	473	447	11.22
19	A	234	221	10.57
20	A	75	71	14.78
21	A	49	47	16.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	0.768	0.262
C2	-1.034	-0.361	0.123
C3	1.350	0.369	-0.236
O4	-2.190	-0.173	-0.220
O5	1.861	-0.707	0.036
H6	0.069	1.000	1.329
H7	-0.400	1.656	-0.247
H8	-0.663	-1.369	0.358
H9	1.887	1.102	-0.860

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5201	1.5170	2.4080	2.4054	1.0965	1.0900	2.2317	2.2421
C2	1.5201		2.5197	1.2197	2.9170	2.1270	2.1467	1.0996	3.4115
C3	1.5170	2.5197		3.5813	1.2213	2.1189	2.1732	2.7249	1.1020
O4	2.4080	1.2197	3.5813		4.0934	2.9793	2.5588	2.0239	4.3185
O5	2.4054	2.9170	1.2213	4.0934		2.7922	3.2828	2.6286	2.0189
H6	1.0965	2.1270	2.1189	2.9793	2.7922		1.7710	2.6625	2.8471
H7	1.0900	2.1467	2.1732	2.5588	3.2828	1.7710		3.0961	2.4315
H8	2.2317	1.0996	2.7249	2.0239	2.6286	2.6625	3.0961		3.7533
H9	2.2421	3.4115	1.1020	4.3185	2.0189	2.8471	2.4315	3.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.640	C1	C2	H8	115.912
C1	C3	O5	122.538	C1	C3	H9	116.871
C2	C1	C3	112.123	C2	C1	H6	107.649
C2	C1	H7	109.557	C3	C1	H6	107.243
C3	C1	H7	111.896	O4	C2	H8	121.447
O5	C3	H9	120.590	H6	C1	H7	108.180

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: QCISD/6-31+G**

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	-0.320
2	C	0.274
3	C	0.275
4	O	-0.468
5	O	-0.452
6	H	0.202
7	H	0.188
8	H	0.160
9	H	0.141

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)