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	hartrees
Energy at 0K	-267.125135
Energy at 298.15K	-267.129334
HF Energy	-267.125135
Nuclear repulsion energy	157.380776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2972	3.20
2	A	3035	2903	2.19
3	A	2963	2835	67.95
4	A	2925	2798	120.62
5	A	1869	1788	140.39
6	A	1856	1775	210.51
7	A	1448	1385	4.53
8	A	1432	1370	14.18
9	A	1416	1354	31.22
10	A	1329	1271	38.36
11	A	1228	1175	5.66
12	A	1104	1056	12.93
13	A	1079	1032	49.27
14	A	932	891	9.50
15	A	870	832	7.00
16	A	699	669	7.73
17	A	653	625	5.75
18	A	466	446	12.38
19	A	245	234	13.16
20	A	113	108	0.80
21	A	57	55	11.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.855	0.097
C2	-1.399	0.328	-0.089
C3	1.044	-0.233	0.303
O4	-1.689	-0.835	-0.072
O5	2.089	-0.261	-0.283
H6	0.004	1.513	0.978
H7	0.294	1.477	-0.757
H8	-2.169	1.108	-0.263
H9	0.755	-1.032	1.011

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5138	1.5163	2.4013	2.3917	1.0987	1.0941	2.2210	2.2260
C2	1.5138		2.5364	1.1987	3.5419	2.1236	2.1514	1.1099	2.7745
C3	1.5163	2.5364		2.8234	1.1982	2.1411	2.1468	3.5269	1.1062
O4	2.4013	1.1987	2.8234		3.8268	3.0792	3.1215	2.0102	2.6807
O5	2.3917	3.5419	1.1982	3.8268		3.0137	2.5433	4.4722	2.0118
H6	1.0987	2.1236	2.1411	3.0792	3.0137		1.7585	2.5349	2.6536
H7	1.0941	2.1514	2.1468	3.1215	2.5433	1.7585		2.5383	3.1036
H8	2.2210	1.1099	3.5269	2.0102	4.4722	2.5349	2.5383		3.8408
H9	2.2260	2.7745	1.1062	2.6807	2.0118	2.6536	3.1036	3.8408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.158	C1	C2	H8	114.797
C1	C3	O5	123.126	C1	C3	H9	115.267
C2	C1	C3	113.660	C2	C1	H6	107.697
C2	C1	H7	110.131	C3	C1	H6	108.875
C3	C1	H7	109.586	O4	C2	H8	121.039
O5	C3	H9	121.571	H6	C1	H7	106.628

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: wB97X-D/6-311G**

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	-0.360
2	C	0.175
3	C	0.196
4	O	-0.275
5	O	-0.277
6	H	0.168
7	H	0.174
8	H	0.098
9	H	0.100

	x	y	z	Total
	-1.371	2.738	1.124	3.262
CHELPG
AIM
ESP

	x	y	z
x	6.226	-0.122	-0.319
y	-0.122	5.682	-0.335
z	-0.319	-0.335	4.096

<r²>	122.908
(<r²>)^1/2	11.086

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)