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	hartrees
Energy at 0K	-262.164549
Energy at 298.15K	-262.168735
Nuclear repulsion energy	153.193270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3049	0.88
2	A	3606	2945	0.66
3	A	3551	2899	13.81
4	A	3549	2898	30.57
5	A	2122	1733	4.33
6	A	2099	1714	69.23
7	A	1774	1448	1.94
8	A	1630	1331	24.62
9	A	1614	1318	15.12
10	A	1535	1254	2.94
11	A	1415	1155	10.26
12	A	1250	1021	35.96
13	A	1210	988	1.69
14	A	1086	887	2.43
15	A	974	795	5.48
16	A	973	795	7.16
17	A	556	454	13.64
18	A	478	391	8.17
19	A	346	283	0.26
20	A	82	67	8.00
21	A	71	58	7.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.713	-0.000
C2	1.206	-0.161	-0.406
C3	-1.206	-0.161	0.406
O4	2.242	-0.222	0.229
O5	-2.242	-0.222	-0.229
H6	-0.285	1.344	-0.840
H7	0.285	1.345	0.839
H8	1.055	-0.742	-1.332
H9	-1.055	-0.741	1.333

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5440	1.5439	2.4406	2.4405	1.0883	1.0883	2.2374	2.2372
C2	1.5440		2.5449	1.2168	3.4535	2.1631	2.1597	1.1037	2.9104
C3	1.5439	2.5449		3.4536	1.2167	2.1598	2.1627	2.9107	1.1037
O4	2.4406	1.2168	3.4536		4.5081	3.1599	2.5801	2.0286	3.5159
O5	2.4405	3.4535	1.2167	4.5081		2.5804	3.1598	3.5162	2.0287
H6	1.0883	2.1631	2.1598	3.1599	2.5804		1.7736	2.5283	3.1081
H7	1.0883	2.1597	2.1627	2.5801	3.1598	1.7736		3.1082	2.5276
H8	2.2374	1.1037	2.9107	2.0286	3.5162	2.5283	3.1082		3.3991
H9	2.2372	2.9104	1.1037	3.5159	2.0287	3.1081	2.5276	3.3991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.833	C1	C2	H8	114.330
C1	C3	O5	123.839	C1	C3	H9	114.317
C2	C1	C3	111.008	C2	C1	H6	109.297
C2	C1	H7	109.039	C3	C1	H6	109.049
C3	C1	H7	109.273	O4	C2	H8	121.836
O5	C3	H9	121.843	H6	C1	H7	109.149

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: HF/STO-3G

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	-0.155
2	C	0.143
3	C	0.143
4	O	-0.201
5	O	-0.201
6	H	0.081
7	H	0.081
8	H	0.054
9	H	0.054

	x	y	z	Total
	0.000	0.360	-0.000	0.360
CHELPG
AIM
ESP

	x	y	z
x	3.936	0.000	0.767
y	0.000	1.867	0.000
z	0.767	0.000	2.490

<r²>	135.050
(<r²>)^1/2	11.621

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)