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	hartrees
Energy at 0K	-265.503838
Energy at 298.15K	-265.508150
Nuclear repulsion energy	157.026603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	2970	21.66
2	A	3240	2925	22.92
3	A	3232	2918	48.25
4	A	3182	2873	1.29
5	A	1913	1727	103.72
6	A	1909	1724	218.88
7	A	1584	1430	35.92
8	A	1561	1409	2.89
9	A	1549	1399	18.72
10	A	1482	1338	19.54
11	A	1372	1238	1.14
12	A	1232	1112	1.09
13	A	1179	1065	68.00
14	A	1023	923	4.09
15	A	991	895	2.25
16	A	760	686	28.02
17	A	714	644	11.88
18	A	506	457	17.29
19	A	249	225	20.80
20	A	108	98	10.64
21	A	29	26	24.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	0.793	0.057
C2	-1.009	-0.349	0.092
C3	1.409	0.379	-0.039
O4	-2.196	-0.180	-0.098
O5	1.784	-0.775	-0.032
H6	-0.159	1.392	0.957
H7	-0.279	1.454	-0.768
H8	-0.618	-1.333	0.306
H9	2.131	1.184	-0.114

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5051	1.4991	2.3798	2.3984	1.0893	1.0858	2.2195	2.2019
C2	1.5051		2.5287	1.2135	2.8283	2.1221	2.1263	1.0800	3.5005
C3	1.4991	2.5287		3.6481	1.2137	2.1150	2.1293	2.6756	1.0838
O4	2.3798	1.2135	3.6481		4.0247	2.7808	2.6056	1.9955	4.5366
O5	2.3984	2.8283	1.2137	4.0247		3.0734	3.1248	2.4893	1.9909
H6	1.0893	2.1221	2.1150	2.7808	3.0734		1.7300	2.8387	2.5361
H7	1.0858	2.1263	2.1293	2.6056	3.1248	1.7300		3.0052	2.5117
H8	2.2195	1.0800	2.6756	1.9955	2.4893	2.8387	3.0052		3.7508
H9	2.2019	3.5005	1.0838	4.5366	1.9909	2.5361	2.5117	3.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.809	C1	C2	H8	117.367
C1	C3	O5	123.944	C1	C3	H9	116.038
C2	C1	C3	114.646	C2	C1	H6	108.704
C2	C1	H7	109.242	C3	C1	H6	108.558
C3	C1	H7	109.892	O4	C2	H8	120.819
O5	C3	H9	120.018	H6	C1	H7	105.382

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: HF/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	-0.548
2	C	0.347
3	C	0.331
4	O	-0.508
5	O	-0.498
6	H	0.240
7	H	0.243
8	H	0.215
9	H	0.178

	x	y	z	Total
	1.931	2.973	0.539	3.586
CHELPG
AIM
ESP

	x	y	z
x	5.709	-0.318	0.189
y	-0.318	5.121	-0.104
z	0.189	-0.104	2.965

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)