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	hartrees
Energy at 0K	-266.980684
Energy at 298.15K	-266.984771
HF Energy	-266.980684
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3036	12.35
2	A	2999	2940	0.24
3	A	2876	2819	75.62
4	A	2849	2794	147.67
5	A	1799	1763	68.45
6	A	1749	1715	320.92
7	A	1444	1416	10.19
8	A	1395	1368	8.91
9	A	1389	1362	4.76
10	A	1248	1223	34.10
11	A	1177	1153	15.61
12	A	1062	1041	5.24
13	A	1037	1017	98.94
14	A	910	892	17.47
15	A	848	832	66.47
16	A	792	777	11.10
17	A	549	538	10.79
18	A	460	451	9.45
19	A	259	254	6.62
20	A	103	101	13.38
21	A	50	49	8.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.740	0.345
C2	-1.292	0.331	-0.321
C3	1.069	-0.364	0.156
O4	-1.955	-0.619	0.054
O5	2.189	-0.168	-0.267
H6	-0.170	0.812	1.429
H7	0.409	1.691	-0.034
H8	-1.588	0.935	-1.213
H9	0.707	-1.380	0.443

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5254	1.5356	2.4130	2.4311	1.1029	1.0964	2.2456	2.2304
C2	1.5254		2.5073	1.2172	3.5171	2.1337	2.1969	1.1171	2.7398
C3	1.5356	2.5073		3.0365	1.2129	2.1304	2.1672	3.2592	1.1158
O4	2.4130	1.2172	3.0365		4.1806	2.6691	3.3064	2.0381	2.7957
O5	2.4311	3.5171	1.2129	4.1806		3.0661	2.5848	4.0470	2.0415
H6	1.1029	2.1337	2.1304	2.6691	3.0661		1.8025	3.0006	2.5580
H7	1.0964	2.1969	2.1672	3.3064	2.5848	1.8025		2.4387	3.1221
H8	2.2456	1.1171	3.2592	2.0381	4.0470	3.0006	2.4387		3.6562
H9	2.2304	2.7398	1.1158	2.7957	2.0415	2.5580	3.1221	3.6562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.687	C1	C2	H8	114.126
C1	C3	O5	123.542	C1	C3	H9	114.709
C2	C1	C3	113.987	C2	C1	H6	107.657
C2	C1	H7	110.133	C3	C1	H6	108.988
C3	C1	H7	109.547	O4	C2	H8	121.178
O5	C3	H9	121.749	H6	C1	H7	106.217

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B97D3/6-31G*

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	-0.416
2	C	0.215
3	C	0.239
4	O	-0.356
5	O	-0.346
6	H	0.210
7	H	0.181
8	H	0.132
9	H	0.141

	x	y	z	Total
	-0.589	1.601	0.438	1.761
CHELPG
AIM
ESP

	x	y	z
x	7.431	0.182	-0.065
y	0.182	5.242	-0.611
z	-0.065	-0.611	4.201

<r²>	128.419
(<r²>)^1/2	11.332

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)