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	hartrees
Energy at 0K	-267.055429
Energy at 298.15K	-267.059535
Nuclear repulsion energy	156.626963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3019	6.41
2	A	3038	2921	0.65
3	A	2945	2831	49.81
4	A	2913	2800	111.42
5	A	1861	1789	93.35
6	A	1823	1753	266.88
7	A	1428	1372	15.71
8	A	1415	1360	6.21
9	A	1402	1348	7.74
10	A	1276	1227	35.90
11	A	1189	1143	12.83
12	A	1095	1053	0.78
13	A	1062	1021	96.19
14	A	940	904	16.30
15	A	859	826	21.69
16	A	777	747	8.34
17	A	572	550	9.99
18	A	465	447	10.80
19	A	223	214	6.92
20	A	105	101	14.27
21	A	53	51	9.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	0.765	0.270
C2	-1.041	-0.355	0.115
C3	1.339	0.354	-0.249
O4	-2.179	-0.175	-0.219
O5	1.863	-0.688	0.046
H6	0.088	0.936	1.351
H7	-0.399	1.683	-0.187
H8	-0.638	-1.364	0.340
H9	1.830	1.074	-0.939

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5212	1.5148	2.4022	2.3919	1.1000	1.0920	2.2167	2.2344
C2	1.5212		2.5098	1.1996	2.9242	2.1143	2.1579	1.1097	3.3756
C3	1.5148	2.5098		3.5580	1.2031	2.1130	2.1883	2.6841	1.1115
O4	2.4022	1.1996	3.5580		4.0836	2.9731	2.5738	2.0253	4.2608
O5	2.3919	2.9242	1.2031	4.0836		2.7374	3.2850	2.6073	2.0189
H6	1.1000	2.1143	2.1130	2.9731	2.7374		1.7778	2.6152	2.8805
H7	1.0920	2.1579	2.1883	2.5738	3.2850	1.7778		3.1012	2.4293
H8	2.2167	1.1097	2.6841	2.0253	2.6073	2.6152	3.1012		3.6970
H9	2.2344	3.3756	1.1115	4.2608	2.0189	2.8805	2.4293	3.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.562	C1	C2	H8	113.916
C1	C3	O5	122.881	C1	C3	H9	115.733
C2	C1	C3	111.520	C2	C1	H6	106.428
C2	C1	H7	110.255	C3	C1	H6	106.741
C3	C1	H7	113.168	O4	C2	H8	122.522
O5	C3	H9	121.382	H6	C1	H7	108.391

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3PW91/6-31G(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	-0.415
2	C	0.165
3	C	0.129
4	O	-0.245
5	O	-0.248
6	H	0.194
7	H	0.164
8	H	0.135
9	H	0.120

	x	y	z	Total
	0.965	1.891	0.414	2.163
CHELPG
AIM
ESP

	x	y	z
x	6.987	-0.078	-0.021
y	-0.078	5.531	-0.427
z	-0.021	-0.427	4.136

<r²>	125.999
(<r²>)^1/2	11.225

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)