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	hartrees
Energy at 0K	-266.467352
Energy at 298.15K	-266.471467
HF Energy	-265.667957
Nuclear repulsion energy	154.945192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3050	3.94
2	A	3087	2960	0.52
3	A	2998	2875	20.94
4	A	2995	2872	107.35
5	A	1743	1671	29.95
6	A	1701	1631	271.03
7	A	1440	1381	9.85
8	A	1402	1344	10.98
9	A	1396	1339	3.49
10	A	1249	1198	33.96
11	A	1197	1148	10.45
12	A	1088	1043	0.29
13	A	1082	1038	59.97
14	A	933	895	7.42
15	A	891	854	39.22
16	A	848	813	8.89
17	A	533	511	14.82
18	A	463	444	9.42
19	A	293	281	5.53
20	A	84	80	14.24
21	A	21	20	14.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	0.721	0.379
C2	-1.083	-0.356	0.226
C3	1.219	0.269	-0.390
O4	-2.168	-0.166	-0.307
O5	2.029	-0.530	0.065
H6	0.256	0.786	1.446
H7	-0.406	1.676	0.001
H8	-0.803	-1.357	0.626
H9	1.331	0.668	-1.423

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5257	1.5214	2.4290	2.4161	1.1027	1.0992	2.2368	2.2490
C2	1.5257		2.4639	1.2234	3.1217	2.1418	2.1537	1.1141	3.0979
C3	1.5214	2.4639		3.4161	1.2256	2.1370	2.1845	2.7870	1.1135
O4	2.4290	1.2234	3.4161		4.2295	3.1395	2.5683	2.0377	3.7663
O5	2.4161	3.1217	1.2256	4.2295		2.6053	3.2863	3.0038	2.0343
H6	1.1027	2.1418	2.1370	3.1395	2.6053		1.8210	2.5274	3.0665
H7	1.0992	2.1537	2.1845	2.5683	3.2863	1.8210		3.1222	2.4617
H8	2.2368	1.1141	2.7870	2.0377	3.0038	2.5274	3.1222		3.5859
H9	2.2490	3.0979	1.1135	3.7663	2.0343	3.0665	2.4617	3.5859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.783	C1	C2	H8	114.957
C1	C3	O5	122.815	C1	C3	H9	116.344
C2	C1	C3	107.919	C2	C1	H6	108.072
C2	C1	H7	109.195	C3	C1	H6	107.990
C3	C1	H7	111.932	O4	C2	H8	121.254
O5	C3	H9	120.783	H6	C1	H7	111.592

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/aug-cc-pVDZ

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	-0.086
2	C	0.710
3	C	0.815
4	O	-0.674
5	O	-0.714
6	H	0.089
7	H	-0.039
8	H	-0.039
9	H	-0.061

	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: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)