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	hartrees
Energy at 0K	-267.152103
Energy at 298.15K	-267.156328
HF Energy	-267.152103
Nuclear repulsion energy	157.595599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2970	2.71
2	A	3039	2906	1.99
3	A	2964	2833	61.55
4	A	2928	2799	111.03
5	A	1863	1781	135.66
6	A	1850	1769	210.90
7	A	1454	1390	3.40
8	A	1434	1371	11.39
9	A	1416	1354	30.10
10	A	1333	1274	34.15
11	A	1232	1178	5.21
12	A	1107	1059	11.64
13	A	1082	1034	50.47
14	A	935	894	10.68
15	A	873	835	7.48
16	A	696	666	7.17
17	A	655	626	5.18
18	A	465	445	12.26
19	A	247	237	13.71
20	A	106	101	0.72
21	A	72	69	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.854	0.096
C2	-1.396	0.328	-0.087
C3	1.044	-0.230	0.306
O4	-1.688	-0.834	-0.072
O5	2.085	-0.263	-0.285
H6	0.005	1.513	0.972
H7	0.289	1.473	-0.758
H8	-2.164	1.106	-0.261
H9	0.760	-1.025	1.017

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5108	1.5135	2.3991	2.3880	1.0960	1.0915	2.2158	2.2229
C2	1.5108		2.5332	1.1977	3.5360	2.1182	2.1448	1.1072	2.7738
C3	1.5135	2.5332		2.8236	1.1972	2.1356	2.1452	3.5206	1.1037
O4	2.3991	1.1977	2.8236		3.8222	3.0762	3.1145	2.0060	2.6865
O5	2.3880	3.5360	1.1972	3.8222		3.0096	2.5421	4.4637	2.0078
H6	1.0960	2.1182	2.1356	3.0762	3.0096		1.7536	2.5274	2.6476
H7	1.0915	2.1448	2.1452	3.1145	2.5421	1.7536		2.5291	3.1001
H8	2.2158	1.1072	3.5206	2.0060	4.4637	2.5274	2.5291		3.8367
H9	2.2229	2.7738	1.1037	2.6865	2.0078	2.6476	3.1001	3.8367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.287	C1	C2	H8	114.764
C1	C3	O5	123.092	C1	C3	H9	115.391
C2	C1	C3	113.780	C2	C1	H6	107.630
C2	C1	H7	109.970	C3	C1	H6	108.794
C3	C1	H7	109.813	O4	C2	H8	120.938
O5	C3	H9	121.472	H6	C1	H7	106.573

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: wB97X-D/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	0.126
3	C	0.152
4	O	-0.248
5	O	-0.249
6	H	0.103
7	H	0.110
8	H	0.075
9	H	0.070

	x	y	z	Total
	-1.373	2.785	1.143	3.308
CHELPG
AIM
ESP

	x	y	z
x	6.731	-0.132	-0.297
y	-0.132	6.019	-0.300
z	-0.297	-0.300	4.519

<r²>	122.607
(<r²>)^1/2	11.073

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)