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	hartrees
Energy at 0K	-51.128500
Energy at 298.15K	-51.132492
Nuclear repulsion energy	82.993041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3001	6.16
2	A	3068	2938	16.61
3	A	3066	2936	33.21
4	A	3005	2877	121.55
5	A	1719	1646	73.70
6	A	1709	1636	195.29
7	A	1438	1377	20.43
8	A	1429	1368	30.07
9	A	1403	1343	6.64
10	A	1332	1276	36.20
11	A	1211	1159	2.68
12	A	1091	1045	62.96
13	A	1075	1030	2.10
14	A	945	904	8.59
15	A	863	827	1.80
16	A	698	668	17.48
17	A	614	588	18.86
18	A	457	438	13.54
19	A	225	216	14.87
20	A	68	65	27.07
21	A	35	34	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	0.815	0.073
C2	-1.019	-0.355	0.057
C3	1.429	0.390	-0.065
O4	-2.248	-0.189	-0.082
O5	1.822	-0.792	-0.002
H6	-0.142	1.360	1.030
H7	-0.297	1.543	-0.711
H8	-0.586	-1.367	0.181
H9	2.159	1.215	-0.224

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5315	1.5267	2.4387	2.4535	1.1071	1.1026	2.2543	2.2460
C2	1.5315		2.5621	1.2472	2.8751	2.1575	2.1712	1.1081	3.5562
C3	1.5267	2.5621		3.7222	1.2472	2.1469	2.1742	2.6852	1.1130
O4	2.4387	1.2472	3.7222		4.1146	2.8406	2.6837	2.0533	4.6276
O5	2.4535	2.8751	1.2472	4.1146		3.0907	3.2322	2.4825	2.0472
H6	1.1071	2.1575	2.1469	2.8406	3.0907		1.7572	2.8906	2.6249
H7	1.1026	2.1712	2.1742	2.6837	3.2322	1.7572		3.0577	2.5260
H8	2.2543	1.1081	2.6852	2.0533	2.4825	2.8906	3.0577		3.7907
H9	2.2460	3.5562	1.1130	4.6276	2.0472	2.6249	2.5260	3.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.390	C1	C2	H8	116.388
C1	C3	O5	124.067	C1	C3	H9	115.729
C2	C1	C3	113.818	C2	C1	H6	108.641
C2	C1	H7	109.962	C3	C1	H6	108.147
C3	C1	H7	110.534	O4	C2	H8	121.221
O5	C3	H9	120.203	H6	C1	H7	105.356

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B1B95/CEP-31G

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	0.003
2	C	-0.314
3	C	-0.267
4	O	-0.089
5	O	-0.103
6	H	0.178
7	H	0.191
8	H	0.219
9	H	0.182

	x	y	z	Total
	1.756	2.908	0.324	3.412
CHELPG
AIM
ESP

	x	y	z
x	6.298	-0.257	0.073
y	-0.257	5.264	-0.068
z	0.073	-0.068	3.175

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)