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	hartrees
Energy at 0K	-267.168777
Energy at 298.15K	-267.172933
Nuclear repulsion energy	157.098120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3022	6.28
2	A	3052	2928	0.84
3	A	2960	2839	45.41
4	A	2934	2814	105.28
5	A	1861	1785	84.58
6	A	1821	1747	327.81
7	A	1441	1382	16.53
8	A	1418	1360	7.09
9	A	1409	1351	6.50
10	A	1289	1237	37.88
11	A	1200	1151	14.68
12	A	1105	1060	0.38
13	A	1072	1028	95.76
14	A	949	910	16.68
15	A	875	839	28.60
16	A	796	763	9.30
17	A	573	549	11.67
18	A	472	453	11.51
19	A	236	226	7.61
20	A	102	98	16.61
21	A	51	49	10.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	0.745	0.296
C2	-1.044	-0.360	0.120
C3	1.317	0.347	-0.271
O4	-2.172	-0.167	-0.230
O5	1.886	-0.658	0.050
H6	0.113	0.873	1.375
H7	-0.405	1.673	-0.125
H8	-0.665	-1.373	0.346
H9	1.749	1.033	-1.024

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5144	1.5086	2.3919	2.3830	1.0954	1.0875	2.2138	2.2291
C2	1.5144		2.4953	1.1964	2.9465	2.1055	2.1453	1.1051	3.3247
C3	1.5086	2.4953		3.5261	1.1995	2.1054	2.1772	2.6956	1.1065
O4	2.3919	1.1964	3.5261		4.0972	2.9795	2.5531	2.0143	4.1765
O5	2.3830	2.9465	1.1995	4.0972		2.6912	3.2730	2.6659	2.0079
H6	1.0954	2.1055	2.1054	2.9795	2.6912		1.7774	2.5901	2.9083
H7	1.0875	2.1453	2.1772	2.5531	3.2730	1.7774		3.0933	2.4201
H8	2.2138	1.1051	2.6956	2.0143	2.6659	2.5901	3.0933		3.6733
H9	2.2291	3.3247	1.1065	4.1765	2.0079	2.9083	2.4201	3.6733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.432	C1	C2	H8	114.471
C1	C3	O5	122.865	C1	C3	H9	116.094
C2	C1	C3	111.263	C2	C1	H6	106.458
C2	C1	H7	109.994	C3	C1	H6	106.826
C3	C1	H7	112.991	O4	C2	H8	122.097
O5	C3	H9	121.033	H6	C1	H7	109.027

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.140
2	C	0.152
3	C	0.137
4	O	-0.238
5	O	-0.252
6	H	0.116
7	H	0.097
8	H	0.065
9	H	0.061

	x	y	z	Total
	0.939	1.889	0.406	2.148
CHELPG
AIM
ESP

	x	y	z
x	7.358	-0.162	0.037
y	-0.162	5.827	-0.451
z	0.037	-0.451	4.521

<r²>	125.965
(<r²>)^1/2	11.223

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)