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	hartrees
Energy at 0K	-267.034964
Energy at 298.15K	-267.039073
Nuclear repulsion energy	156.218118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3015	6.85
2	A	3045	2914	0.64
3	A	2981	2852	54.70
4	A	2948	2820	119.26
5	A	1862	1782	91.19
6	A	1827	1748	270.19
7	A	1458	1395	17.74
8	A	1428	1366	6.17
9	A	1420	1358	7.95
10	A	1300	1244	37.30
11	A	1207	1155	12.72
12	A	1095	1048	1.29
13	A	1072	1025	98.47
14	A	949	908	16.93
15	A	862	825	19.55
16	A	782	748	8.85
17	A	576	551	10.56
18	A	468	448	11.17
19	A	227	217	7.54
20	A	103	99	16.60
21	A	54	52	9.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	0.762	0.266
C2	-1.041	-0.359	0.107
C3	1.345	0.359	-0.244
O4	-2.189	-0.172	-0.211
O5	1.869	-0.691	0.047
H6	0.078	0.943	1.347
H7	-0.400	1.677	-0.198
H8	-0.644	-1.373	0.313
H9	1.849	1.084	-0.919

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5218	1.5150	2.4057	2.3958	1.1015	1.0933	2.2237	2.2388
C2	1.5218		2.5163	1.2061	2.9292	2.1181	2.1568	1.1087	3.3888
C3	1.5150	2.5163		3.5740	1.2094	2.1162	2.1871	2.6957	1.1107
O4	2.4057	1.2061	3.5740		4.0993	2.9684	2.5733	2.0267	4.2875
O5	2.3958	2.9292	1.2094	4.0993		2.7507	3.2888	2.6169	2.0210
H6	1.1015	2.1181	2.1162	2.9684	2.7507		1.7769	2.6375	2.8790
H7	1.0933	2.1568	2.1871	2.5733	3.2888	1.7769		3.1030	2.4343
H8	2.2237	1.1087	2.6957	2.0267	2.6169	2.6375	3.1030		3.7104
H9	2.2388	3.3888	1.1107	4.2875	2.0210	2.8790	2.4343	3.7104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.329	C1	C2	H8	114.509
C1	C3	O5	122.743	C1	C3	H9	116.150
C2	C1	C3	111.909	C2	C1	H6	106.590
C2	C1	H7	110.042	C3	C1	H6	106.895
C3	C1	H7	112.968	O4	C2	H8	122.161
O5	C3	H9	121.104	H6	C1	H7	108.112

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3PW91/6-31G*

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	-0.492
2	C	0.249
3	C	0.221
4	O	-0.372
5	O	-0.374
6	H	0.239
7	H	0.210
8	H	0.166
9	H	0.153

	x	y	z	Total
	1.004	1.949	0.418	2.232
CHELPG
AIM
ESP

	x	y	z
x	6.719	-0.164	0.032
y	-0.164	5.305	-0.474
z	0.032	-0.474	3.748

<r²>	126.767
(<r²>)^1/2	11.259

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)