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	hartrees
Energy at 0K	-266.852714
Energy at 298.15K	-266.856790
Nuclear repulsion energy	155.121575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3051	7.57
2	A	2968	2950	1.18
3	A	2829	2813	62.08
4	A	2802	2785	138.45
5	A	1787	1777	95.00
6	A	1739	1729	291.09
7	A	1358	1351	17.36
8	A	1345	1337	3.92
9	A	1334	1326	5.60
10	A	1213	1206	37.09
11	A	1127	1120	18.78
12	A	1042	1036	1.74
13	A	1023	1017	101.89
14	A	913	907	17.91
15	A	824	819	46.04
16	A	765	760	8.28
17	A	554	551	9.94
18	A	452	449	9.46
19	A	227	226	5.47
20	A	118	117	11.08
21	A	60	60	8.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	0.758	0.295
C2	-1.050	-0.361	0.116
C3	1.331	0.356	-0.271
O4	-2.200	-0.174	-0.227
O5	1.903	-0.671	0.052
H6	0.111	0.868	1.396
H7	-0.413	1.707	-0.117
H8	-0.635	-1.387	0.332
H9	1.763	1.057	-1.044

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5307	1.5206	2.4264	2.4093	1.1142	1.1064	2.2316	2.2518
C2	1.5307		2.5168	1.2142	2.9700	2.1209	2.1766	1.1283	3.3577
C3	1.5206	2.5168		3.5708	1.2192	2.1289	2.2117	2.6957	1.1298
O4	2.4264	1.2142	3.5708		4.1421	3.0100	2.5969	2.0581	4.2299
O5	2.4093	2.9700	1.2192	4.1421		2.7181	3.3239	2.6512	2.0516
H6	1.1142	2.1209	2.1289	3.0100	2.7181		1.8077	2.6027	2.9536
H7	1.1064	2.1766	2.2117	2.5969	3.3239	1.8077		3.1348	2.4534
H8	2.2316	1.1283	2.6957	2.0581	2.6512	2.6027	3.1348		3.6907
H9	2.2518	3.3577	1.1298	4.2299	2.0516	2.9536	2.4534	3.6907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.844	C1	C2	H8	113.251
C1	C3	O5	122.758	C1	C3	H9	115.545
C2	C1	C3	111.142	C2	C1	H6	105.542
C2	C1	H7	110.218	C3	C1	H6	106.789
C3	C1	H7	113.751	O4	C2	H8	122.905
O5	C3	H9	121.667	H6	C1	H7	108.990

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: PBEPBE/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	-0.068
2	C	0.117
3	C	0.101
4	O	-0.150
5	O	-0.164
6	H	0.095
7	H	0.042
8	H	0.016
9	H	0.010

	x	y	z	Total
	0.687	1.668	0.424	1.853
CHELPG
AIM
ESP

	x	y	z
x	7.642	-0.020	-0.096
y	-0.020	5.775	-0.574
z	-0.096	-0.574	4.184

<r²>	128.138
(<r²>)^1/2	11.320

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)