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	hartrees
Energy at 0K	-267.145344
Energy at 298.15K	-267.149398
Nuclear repulsion energy	154.346475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3041	11.79
2	A	2974	2966	2.07
3	A	2810	2803	71.33
4	A	2799	2792	170.63
5	A	1757	1753	35.05
6	A	1705	1701	394.45
7	A	1427	1424	10.62
8	A	1375	1372	12.27
9	A	1372	1369	1.94
10	A	1219	1216	39.45
11	A	1179	1176	12.13
12	A	1048	1046	4.77
13	A	1028	1026	79.95
14	A	885	883	2.67
15	A	837	835	103.85
16	A	804	802	26.70
17	A	524	523	14.52
18	A	460	459	7.60
19	A	291	290	4.84
20	A	96	96	11.20
21	A	25	25	8.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.706	0.384
C2	-1.126	-0.348	0.245
C3	1.231	0.244	-0.393
O4	-2.178	-0.159	-0.327
O5	2.070	-0.508	0.060
H6	0.265	0.775	1.448
H7	-0.385	1.667	0.008
H8	-0.880	-1.334	0.712
H9	1.293	0.618	-1.446

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5417	1.5352	2.4399	2.4298	1.1012	1.0979	2.2420	2.2479
C2	1.5417		2.5134	1.2120	3.2057	2.1546	2.1603	1.1182	3.1062
C3	1.5352	2.5134		3.4332	1.2145	2.1458	2.1903	2.8584	1.1188
O4	2.4399	1.2120	3.4332		4.2795	3.1605	2.5808	2.0358	3.7286
O5	2.4298	3.2057	1.2145	4.2795		2.6133	3.2802	3.1322	2.0346
H6	1.1012	2.1546	2.1458	3.1605	2.6133		1.8140	2.5099	3.0750
H7	1.0979	2.1603	2.1903	2.5808	3.2802	1.8140		3.1220	2.4559
H8	2.2420	1.1182	2.8584	2.0358	3.1322	2.5099	3.1220		3.6320
H9	2.2479	3.1062	1.1188	3.7286	2.0346	3.0750	2.4559	3.6320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.323	C1	C2	H8	113.946
C1	C3	O5	123.750	C1	C3	H9	114.874
C2	C1	C3	109.539	C2	C1	H6	108.066
C2	C1	H7	108.683	C3	C1	H6	107.831
C3	C1	H7	111.493	O4	C2	H8	121.724
O5	C3	H9	121.323	H6	C1	H7	111.159

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: BLYP/6-311G*

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	-0.504
2	C	0.096
3	C	0.085
4	O	-0.227
5	O	-0.236
6	H	0.236
7	H	0.221
8	H	0.164
9	H	0.164

	x	y	z	Total
	0.253	1.234	0.453	1.339
CHELPG
AIM
ESP

	x	y	z
x	7.828	-0.244	0.213
y	-0.244	5.265	-0.660
z	0.213	-0.660	5.060

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)