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	hartrees
Energy at 0K	-267.069411
Energy at 298.15K
HF Energy	-267.069411
Nuclear repulsion energy	156.765069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	2974	2.01
2	A	3046	2901	2.11
3	A	3009	2866	51.40
4	A	2963	2822	106.91
5	A	1864	1775	136.14
6	A	1851	1763	240.27
7	A	1450	1382	4.40
8	A	1430	1363	14.43
9	A	1419	1352	32.93
10	A	1339	1275	30.30
11	A	1230	1172	5.63
12	A	1105	1052	18.36
13	A	1075	1024	43.76
14	A	935	890	8.66
15	A	870	828	5.30
16	A	695	662	9.80
17	A	644	613	5.35
18	A	464	442	12.79
19	A	226	216	14.15
20	A	92	88	0.71
21	A	15i	14i	16.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.853	0.097
C2	-1.401	0.333	-0.086
C3	1.044	-0.239	0.299
O4	-1.702	-0.835	-0.074
O5	2.101	-0.259	-0.281
H6	0.012	1.510	0.979
H7	0.291	1.479	-0.758
H8	-2.170	1.117	-0.250
H9	0.765	-1.035	1.015

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5153	1.5177	2.4105	2.3982	1.1000	1.0959	2.2228	2.2318
C2	1.5153		2.5403	1.2060	3.5571	2.1252	2.1520	1.1100	2.7889
C3	1.5177	2.5403		2.8340	1.2056	2.1421	2.1527	3.5308	1.1065
O4	2.4105	1.2060	2.8340		3.8515	3.0896	3.1296	2.0148	2.7046
O5	2.3982	3.5571	1.2056	3.8515		3.0136	2.5536	4.4868	2.0163
H6	1.1000	2.1252	2.1421	3.0896	3.0136		1.7601	2.5347	2.6545
H7	1.0959	2.1520	2.1527	3.1296	2.5536	1.7601		2.5391	3.1126
H8	2.2228	1.1100	3.5308	2.0148	4.4868	2.5347	2.5391		3.8532
H9	2.2318	2.7889	1.1065	2.7046	2.0163	2.6545	3.1126	3.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.308	C1	C2	H8	114.830
C1	C3	O5	123.024	C1	C3	H9	115.637
C2	C1	C3	113.763	C2	C1	H6	107.639
C2	C1	H7	109.961	C3	C1	H6	108.787
C3	C1	H7	109.853	O4	C2	H8	120.857
O5	C3	H9	121.338	H6	C1	H7	106.557

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.335
2	C	0.177
3	C	0.175
4	O	-0.359
5	O	-0.376
6	H	0.209
7	H	0.219
8	H	0.136
9	H	0.154

	x	y	z	Total
	-1.524	2.894	1.192	3.481
CHELPG
AIM
ESP

	x	y	z
x	6.972	0.010	-0.388
y	0.010	6.231	-0.265
z	-0.388	-0.265	4.420

<r²>	124.674
(<r²>)^1/2	11.166

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)