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	hartrees
Energy at 0K	-265.751245
Energy at 298.15K	-265.755427
Nuclear repulsion energy	157.670193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3024	3.08
2	A	2973	2925	6.43
3	A	2838	2793	38.32
4	A	2820	2775	103.99
5	A	1848	1818	116.79
6	A	1795	1767	237.36
7	A	1356	1335	11.98
8	A	1345	1323	15.58
9	A	1328	1306	4.78
10	A	1219	1200	58.44
11	A	1124	1106	23.99
12	A	1058	1041	14.01
13	A	1037	1021	72.70
14	A	935	920	14.19
15	A	821	807	40.71
16	A	752	740	11.18
17	A	562	553	10.96
18	A	459	451	10.39
19	A	225	221	5.78
20	A	144	141	14.57
21	A	92	91	7.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.783	0.252
C2	-1.326	0.358	-0.245
C3	1.005	-0.347	0.083
O4	-1.813	-0.701	0.065
O5	2.163	-0.188	-0.187
H6	-0.076	0.932	1.347
H7	0.403	1.713	-0.193
H8	-1.841	1.062	-0.953
H9	0.535	-1.355	0.235

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4950	1.5087	2.3648	2.3946	1.1087	1.1007	2.2327	2.1993
C2	1.4950		2.4570	1.2063	3.5320	2.1034	2.1971	1.1229	2.5743
C3	1.5087	2.4570		2.8403	1.1997	2.0970	2.1636	3.3394	1.1231
O4	2.3648	1.2063	2.8403		4.0170	2.7072	3.2872	2.0355	2.4431
O5	2.3946	3.5320	1.1997	4.0170		2.9357	2.5913	4.2633	2.0471
H6	1.1087	2.1034	2.0970	2.7072	2.9357		1.7916	2.9013	2.6151
H7	1.1007	2.1971	2.1636	3.2872	2.5913	1.7916		2.4562	3.1008
H8	2.2327	1.1229	3.3394	2.0355	4.2633	2.9013	2.4562		3.5905
H9	2.1993	2.5743	1.1231	2.4431	2.0471	2.6151	3.1008	3.5905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.834	C1	C2	H8	116.333
C1	C3	O5	123.894	C1	C3	H9	112.544
C2	C1	C3	109.774	C2	C1	H6	106.838
C2	C1	H7	114.809	C3	C1	H6	105.465
C3	C1	H7	111.061	O4	C2	H8	121.792
O5	C3	H9	123.562	H6	C1	H7	108.374

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.426
2	C	0.061
3	C	0.097
4	O	-0.188
5	O	-0.181
6	H	0.212
7	H	0.170
8	H	0.120
9	H	0.133

	x	y	z	Total
	-0.884	1.935	0.351	2.156
CHELPG
AIM
ESP

	x	y	z
x	7.655	-0.062	0.142
y	-0.062	5.744	-0.415
z	0.142	-0.415	4.191

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)