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	hartrees
Energy at 0K	-264.266203
Energy at 298.15K	-264.270456
Nuclear repulsion energy	156.540847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3011	0.76
2	A	2955	2907	8.06
3	A	2849	2803	34.28
4	A	2841	2794	121.14
5	A	1755	1726	95.72
6	A	1709	1681	100.20
7	A	1394	1371	34.72
8	A	1384	1361	10.93
9	A	1361	1338	3.63
10	A	1252	1231	71.59
11	A	1196	1176	9.05
12	A	1085	1068	1.50
13	A	1033	1016	88.39
14	A	937	922	17.23
15	A	862	848	33.23
16	A	723	712	10.84
17	A	598	588	14.76
18	A	462	454	9.41
19	A	238	234	7.53
20	A	160	158	11.87
21	A	82	81	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.843	0.136
C2	-1.380	0.369	-0.142
C3	0.977	-0.319	0.042
O4	-1.737	-0.795	0.045
O5	2.189	-0.219	-0.107
H6	0.043	1.202	1.191
H7	0.320	1.694	-0.496
H8	-2.073	1.150	-0.543
H9	0.429	-1.292	0.127

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4972	1.5132	2.3988	2.4336	1.1143	1.1036	2.2149	2.1753
C2	1.4972		2.4624	1.2322	3.6172	2.1195	2.1840	1.1181	2.4710
C3	1.5132	2.4624		2.7557	1.2251	2.1234	2.1848	3.4355	1.1196
O4	2.3988	1.2322	2.7557		3.9712	2.9101	3.2741	2.0592	2.2243
O5	2.4336	3.6172	1.2251	3.9712		2.8830	2.7022	4.4975	2.0744
H6	1.1143	2.1195	2.1234	2.9101	2.8830		1.7785	2.7353	2.7391
H7	1.1036	2.1840	2.1848	3.2741	2.7022	1.7785		2.4546	3.0521
H8	2.2149	1.1181	3.4355	2.0592	4.4975	2.7353	2.4546		3.5599
H9	2.1753	2.4710	1.1196	2.2243	2.0744	2.7391	3.0521	3.5599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.718	C1	C2	H8	114.989
C1	C3	O5	125.095	C1	C3	H9	110.538
C2	C1	C3	109.765	C2	C1	H6	107.608
C2	C1	H7	113.357	C3	C1	H6	106.854
C3	C1	H7	112.270	O4	C2	H8	122.290
O5	C3	H9	124.367	H6	C1	H7	106.621

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: LSDA/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	-0.655
2	C	0.193
3	C	0.209
4	O	-0.356
5	O	-0.362
6	H	0.305
7	H	0.268
8	H	0.194
9	H	0.203

	x	y	z	Total
	-1.217	2.362	0.303	2.674
CHELPG
AIM
ESP

	x	y	z
x	6.531	-0.111	0.100
y	-0.111	5.209	-0.266
z	0.100	-0.266	3.005

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)