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	hartrees
Energy at 0K	-266.424251
Energy at 298.15K	-266.428493
HF Energy	-265.637654
Nuclear repulsion energy	156.970299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	2983	3.92
2	A	3098	2917	4.97
3	A	3053	2874	70.17
4	A	3023	2846	108.14
5	A	1832	1724	112.13
6	A	1818	1711	123.14
7	A	1493	1406	19.56
8	A	1467	1381	3.09
9	A	1453	1368	12.83
10	A	1365	1285	27.43
11	A	1246	1173	3.74
12	A	1125	1059	21.56
13	A	1087	1024	22.28
14	A	955	899	6.53
15	A	879	827	6.73
16	A	722	679	2.49
17	A	666	627	8.95
18	A	475	447	11.55
19	A	249	235	13.67
20	A	118	111	1.92
21	A	60	57	9.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.891	0.080
C2	-1.031	-0.189	0.342
C3	1.393	0.321	-0.099
O4	-2.054	-0.301	-0.308
O5	1.641	-0.871	-0.062
H6	0.021	1.593	0.922
H7	-0.286	1.457	-0.808
H8	-0.804	-0.870	1.178
H9	2.191	1.063	-0.273

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5158	1.5148	2.4061	2.4115	1.0962	1.0922	2.2250	2.2257
C2	1.5158		2.5155	1.2173	2.7868	2.1489	2.1421	1.1010	3.5108
C3	1.5148	2.5155		3.5082	1.2185	2.1310	2.1479	2.8060	1.1035
O4	2.4061	1.2173	3.5082		3.7464	3.0663	2.5426	2.0227	4.4586
O5	2.4115	2.7868	1.2185	3.7464		3.1089	3.1136	2.7413	2.0217
H6	1.0962	2.1489	2.1310	3.0663	3.1089		1.7620	2.6102	2.5333
H7	1.0922	2.1421	2.1479	2.5426	3.1136	1.7620		3.1028	2.5655
H8	2.2250	1.1010	2.8060	2.0227	2.7413	2.6102	3.1028		3.8484
H9	2.2257	3.5108	1.1035	4.4586	2.0217	2.5333	2.5655	3.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.005	C1	C2	H8	115.573
C1	C3	O5	123.474	C1	C3	H9	115.535
C2	C1	C3	112.204	C2	C1	H6	109.663
C2	C1	H7	109.370	C3	C1	H6	108.336
C3	C1	H7	109.896	O4	C2	H8	121.417
O5	C3	H9	120.991	H6	C1	H7	107.243

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: QCISD/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	-0.429
2	C	0.411
3	C	0.376
4	O	-0.491
5	O	-0.487
6	H	0.170
7	H	0.192
8	H	0.132
9	H	0.127

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	121.700
(<r²>)^1/2	11.032

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)