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	hartrees
Energy at 0K	-265.662068
Energy at 298.15K	-265.666498
Nuclear repulsion energy	158.801879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	2929	6.87
2	A	3164	2865	10.30
3	A	3148	2850	58.73
4	A	3111	2817	93.51
5	A	2026	1834	186.23
6	A	2012	1822	231.91
7	A	1558	1411	15.57
8	A	1546	1400	7.58
9	A	1532	1387	23.96
10	A	1451	1314	21.97
11	A	1333	1207	3.54
12	A	1212	1098	6.48
13	A	1168	1058	48.76
14	A	998	904	7.58
15	A	934	846	5.92
16	A	755	684	6.41
17	A	706	639	13.65
18	A	501	454	15.34
19	A	259	234	17.57
20	A	135	122	3.12
21	A	73	66	13.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	0.856	0.098
C2	-1.041	-0.229	0.301
C3	1.392	0.317	-0.095
O4	-2.063	-0.262	-0.288
O5	1.667	-0.831	-0.067
H6	0.006	1.504	0.976
H7	-0.284	1.474	-0.749
H8	-0.791	-0.982	1.053
H9	2.161	1.080	-0.267

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5132	1.5102	2.3728	2.3814	1.0907	1.0855	2.2151	2.2088
C2	1.5132		2.5248	1.1800	2.7988	2.1339	2.1395	1.0934	3.5057
C3	1.5102	2.5248		3.5083	1.1810	2.1149	2.1395	2.7875	1.0967
O4	2.3728	1.1800	3.5083		3.7795	2.9994	2.5280	1.9839	4.4320
O5	2.3814	2.7988	1.1810	3.7795		3.0489	3.0965	2.7055	1.9835
H6	1.0907	2.1339	2.1149	2.9994	3.0489		1.7494	2.6116	2.5233
H7	1.0855	2.1395	2.1395	2.5280	3.0965	1.7494		3.0887	2.5237
H8	2.2151	1.0934	2.7875	1.9839	2.7055	2.6116	3.0887		3.8351
H9	2.2088	3.5057	1.0967	4.4320	1.9835	2.5233	2.5237	3.8351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.062	C1	C2	H8	115.435
C1	C3	O5	124.018	C1	C3	H9	114.914
C2	C1	C3	113.249	C2	C1	H6	108.986
C2	C1	H7	109.735	C3	C1	H6	107.715
C3	C1	H7	109.945	O4	C2	H8	121.493
O5	C3	H9	121.068	H6	C1	H7	106.997

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: HF/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	-0.428
2	C	0.262
3	C	0.225
4	O	-0.347
5	O	-0.342
6	H	0.173
7	H	0.185
8	H	0.139
9	H	0.133

	x	y	z	Total
	1.562	2.930	1.234	3.542
CHELPG
AIM
ESP

	x	y	z
x	5.810	0.116	0.293
y	0.116	5.266	-0.254
z	0.293	-0.254	4.026

<r²>	120.948
(<r²>)^1/2	10.998

All results from a given calculation for C3H4O2 (propanedial)

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

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)