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	hartrees
Energy at 0K	-267.102690
Energy at 298.15K	-267.106804
Nuclear repulsion energy	156.548623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3022	10.58
2	A	3041	2928	0.08
3	A	2946	2836	60.14
4	A	2921	2812	129.24
5	A	1853	1784	90.56
6	A	1811	1743	334.47
7	A	1451	1397	18.28
8	A	1418	1366	7.56
9	A	1414	1361	8.36
10	A	1287	1239	39.16
11	A	1205	1160	17.16
12	A	1093	1052	0.76
13	A	1066	1026	98.72
14	A	942	907	17.76
15	A	870	837	35.07
16	A	799	769	9.52
17	A	567	546	11.51
18	A	471	453	11.13
19	A	241	232	7.75
20	A	103	99	15.18
21	A	39	38	11.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	0.744	0.311
C2	-1.054	-0.359	0.135
C3	1.311	0.342	-0.285
O4	-2.175	-0.168	-0.246
O5	1.904	-0.649	0.050
H6	0.131	0.862	1.393
H7	-0.408	1.679	-0.097
H8	-0.687	-1.374	0.389
H9	1.712	1.005	-1.080

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5211	1.5142	2.4036	2.3907	1.0985	1.0911	2.2215	2.2381
C2	1.5211		2.5022	1.1988	2.9733	2.1157	2.1506	1.1088	3.3148
C3	1.5142	2.5022		3.5231	1.2025	2.1163	2.1860	2.7192	1.1102
O4	2.4036	1.1988	3.5231		4.1176	3.0097	2.5602	2.0174	4.1449
O5	2.3907	2.9733	1.2025	4.1176		2.6887	3.2843	2.7124	2.0125
H6	1.0985	2.1157	2.1163	3.0097	2.6887		1.7823	2.5834	2.9388
H7	1.0911	2.1506	2.1860	2.5602	3.2843	1.7823		3.1042	2.4324
H8	2.2215	1.1088	2.7192	2.0174	2.7124	2.5834	3.1042		3.6849
H9	2.2381	3.3148	1.1102	4.1449	2.0125	2.9388	2.4324	3.6849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.758	C1	C2	H8	114.378
C1	C3	O5	122.875	C1	C3	H9	116.195
C2	C1	C3	111.051	C2	C1	H6	106.619
C2	C1	H7	109.738	C3	C1	H6	107.122
C3	C1	H7	113.081	O4	C2	H8	121.864
O5	C3	H9	120.914	H6	C1	H7	108.972

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3PW91/6-311G*

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	-0.598
2	C	0.131
3	C	0.104
4	O	-0.270
5	O	-0.279
6	H	0.279
7	H	0.252
8	H	0.192
9	H	0.188

	x	y	z	Total
	0.841	1.812	0.429	2.044
CHELPG
AIM
ESP

	x	y	z
x	6.966	-0.207	0.078
y	-0.207	5.468	-0.528
z	0.078	-0.528	4.167

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)