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	hartrees
Energy at 0K	-266.419276
Energy at 298.15K	-266.423470
HF Energy	-265.628043
Nuclear repulsion energy	156.407060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3105	2965
2	A	3040	2903
3	A	2979	2845
4	A	2950	2817
5	A	1761	1682
6	A	1746	1667
7	A	1479	1412
8	A	1440	1375
9	A	1426	1361
10	A	1342	1281
11	A	1229	1173
12	A	1109	1059
13	A	1065	1017
14	A	943	901
15	A	864	824
16	A	716	683
17	A	654	624
18	A	469	448
19	A	248	237
20	A	116	111
21	A	61	58

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.906	0.070
C2	-1.031	-0.166	0.358
C3	1.392	0.316	-0.101
O4	-2.043	-0.320	-0.316
O5	1.626	-0.888	-0.057
H6	0.033	1.635	0.899
H7	-0.284	1.456	-0.837
H8	-0.822	-0.809	1.238
H9	2.209	1.049	-0.281

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5184	1.5177	2.4178	2.4214	1.1040	1.1002	2.2339	2.2370
C2	1.5184		2.5136	1.2255	2.7848	2.1610	2.1493	1.1098	3.5196
C3	1.5177	2.5136		3.5000	1.2271	2.1421	2.1574	2.8220	1.1125
O4	2.4178	1.2255	3.5000		3.7213	3.1002	2.5533	2.0360	4.4672
O5	2.4214	2.7848	1.2271	3.7213		3.1331	3.1235	2.7703	2.0357
H6	1.1040	2.1610	2.1421	3.1002	3.1331		1.7742	2.6122	2.5437
H7	1.1002	2.1493	2.1574	2.5533	3.1235	1.7742		3.1193	2.5873
H8	2.2339	1.1098	2.8220	2.0360	2.7703	2.6122	3.1193		3.8668
H9	2.2370	3.5196	1.1125	4.4672	2.0357	2.5437	2.5873	3.8668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.204	C1	C2	H8	115.535
C1	C3	O5	123.468	C1	C3	H9	115.671
C2	C1	C3	111.763	C2	C1	H6	109.974
C2	C1	H7	109.280	C3	C1	H6	108.551
C3	C1	H7	109.968	O4	C2	H8	121.259
O5	C3	H9	120.859	H6	C1	H7	107.196

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP4/6-31G*

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	-0.532
2	C	0.363
3	C	0.325
4	O	-0.486
5	O	-0.482
6	H	0.216
7	H	0.241
8	H	0.179
9	H	0.176

	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>	121.766
(<r²>)^1/2	11.035

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)