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	hartrees
Energy at 0K	-51.200937
Energy at 298.15K	-51.204979
Nuclear repulsion energy	82.842950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3021	15.70
2	A	2991	2915	24.83
3	A	2983	2907	18.05
4	A	2955	2879	103.05
5	A	1685	1642	73.74
6	A	1649	1607	257.47
7	A	1466	1428	25.15
8	A	1400	1364	7.35
9	A	1397	1361	0.87
10	A	1306	1273	31.91
11	A	1206	1175	9.41
12	A	1083	1055	21.30
13	A	1061	1034	73.66
14	A	940	916	8.70
15	A	861	839	24.31
16	A	783	763	11.78
17	A	572	557	13.22
18	A	456	445	12.03
19	A	226	221	9.68
20	A	93	91	22.13
21	A	21	21	14.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	0.772	0.273
C2	-1.045	-0.371	0.117
C3	1.359	0.379	-0.250
O4	-2.231	-0.174	-0.218
O5	1.906	-0.706	0.044
H6	0.072	0.974	1.354
H7	-0.407	1.678	-0.208
H8	-0.664	-1.387	0.323
H9	1.867	1.101	-0.918

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5389	1.5316	2.4490	2.4435	1.1038	1.0944	2.2516	2.2602
C2	1.5389		2.5449	1.2474	2.9715	2.1415	2.1696	1.1049	3.4229
C3	1.5316	2.5449		3.6323	1.2508	2.1406	2.1927	2.7460	1.1069
O4	2.4490	1.2474	3.6323		4.1794	3.0154	2.5991	2.0535	4.3483
O5	2.4435	2.9715	1.2508	4.1794		2.8111	3.3317	2.6737	2.0482
H6	1.1038	2.1415	2.1406	3.0154	2.8111		1.7789	2.6792	2.8976
H7	1.0944	2.1696	2.1927	2.5991	3.3317	1.7789		3.1208	2.4510
H8	2.2516	1.1049	2.7460	2.0535	2.6737	2.6792	3.1208		3.7599
H9	2.2602	3.4229	1.1069	4.3483	2.0482	2.8976	2.4510	3.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.691	C1	C2	H8	115.815
C1	C3	O5	122.530	C1	C3	H9	116.966
C2	C1	C3	111.959	C2	C1	H6	107.112
C2	C1	H7	109.812	C3	C1	H6	107.520
C3	C1	H7	112.164	O4	C2	H8	121.494
O5	C3	H9	120.502	H6	C1	H7	108.041

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/CEP-121G

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	-0.311
2	C	-0.032
3	C	-0.012
4	O	-0.144
5	O	-0.159
6	H	0.209
7	H	0.180
8	H	0.142
9	H	0.128

	x	y	z	Total
	1.218	2.318	0.471	2.661
CHELPG
AIM
ESP

	x	y	z
x	7.267	-0.296	0.158
y	-0.296	5.746	-0.496
z	0.158	-0.496	4.097

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)