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	hartrees
Energy at 0K	-264.592248
Energy at 298.15K	-264.596526
Nuclear repulsion energy	155.730351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	2949	0.42
2	A	3133	2919	24.44
3	A	3132	2917	11.94
4	A	3069	2859	93.95
5	A	1803	1680	61.94
6	A	1799	1676	89.79
7	A	1542	1436	32.23
8	A	1512	1408	2.42
9	A	1498	1396	4.59
10	A	1384	1289	28.79
11	A	1315	1225	0.31
12	A	1166	1087	0.18
13	A	1081	1007	77.94
14	A	953	888	0.45
15	A	945	880	8.78
16	A	713	665	16.15
17	A	687	640	9.66
18	A	477	445	10.22
19	A	254	237	14.34
20	A	135	126	8.60
21	A	36	33	9.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	0.837	0.000
C2	-0.999	-0.337	0.000
C3	1.421	0.375	-0.000
O4	-2.217	-0.203	-0.000
O5	1.765	-0.803	-0.000
H6	-0.205	1.466	0.878
H7	-0.205	1.466	-0.877
H8	-0.522	-1.319	0.001
H9	2.161	1.183	-0.001

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5258	1.5167	2.4277	2.4271	1.0948	1.0948	2.2126	2.2121
C2	1.5258		2.5217	1.2260	2.8027	2.1562	2.1562	1.0917	3.5061
C3	1.5167	2.5217		3.6836	1.2274	2.1457	2.1458	2.5771	1.0960
O4	2.4277	1.2260	3.6836		4.0272	2.7579	2.7575	2.0295	4.5925
O5	2.4271	2.8027	1.2274	4.0272		3.1305	3.1308	2.3441	2.0254
H6	1.0948	2.1562	2.1457	2.7579	3.1305		1.7554	2.9365	2.5397
H7	1.0948	2.1562	2.1458	2.7575	3.1308	1.7554		2.9370	2.5395
H8	2.2126	1.0917	2.5771	2.0295	2.3441	2.9365	2.9370		3.6683
H9	2.2121	3.5061	1.0960	4.5925	2.0254	2.5397	2.5395	3.6683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.459	C1	C2	H8	114.394
C1	C3	O5	124.037	C1	C3	H9	114.746
C2	C1	C3	111.962	C2	C1	H6	109.631
C2	C1	H7	109.636	C3	C1	H6	109.438
C3	C1	H7	109.444	O4	C2	H8	122.147
O5	C3	H9	121.217	H6	C1	H7	106.582

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CID/3-21G

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	-0.707
2	C	0.363
3	C	0.350
4	O	-0.525
5	O	-0.517
6	H	0.289
7	H	0.289
8	H	0.245
9	H	0.214

<r²>	127.561
(<r²>)^1/2	11.294

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: CID/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)