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	hartrees
Energy at 0K	-193.104473
Energy at 298.15K	-193.110691
HF Energy	-193.104473
Nuclear repulsion energy	118.025107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3020	22.01
2	A'	2998	2952	21.35
3	A'	2951	2906	30.46
4	A'	2782	2740	165.63
5	A'	1748	1722	167.03
6	A'	1471	1448	6.51
7	A'	1414	1393	16.07
8	A'	1390	1368	14.65
9	A'	1377	1356	1.01
10	A'	1329	1308	12.26
11	A'	1086	1069	13.04
12	A'	983	968	1.18
13	A'	827	815	25.51
14	A'	657	646	4.21
15	A'	249	245	7.92
16	A"	3069	3022	23.36
17	A"	2972	2927	9.70
18	A"	1464	1441	6.72
19	A"	1253	1234	0.34
20	A"	1115	1098	0.53
21	A"	881	867	1.55
22	A"	645	635	3.24
23	A"	212	209	0.47
24	A"	121	119	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	0.477	0.000
C2	0.000	0.907	0.000
C3	-0.997	-0.225	0.000
O4	-0.718	-1.403	0.000
H5	2.121	1.349	0.000
H6	1.689	-0.130	0.881
H7	1.689	-0.130	-0.881
H8	-0.241	1.538	0.869
H9	-0.241	1.538	-0.869
H10	-2.066	0.103	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5244	2.5577	2.8785	1.0936	1.0932	1.0932	2.1877	2.1877	3.5483
C2	1.5244		1.5087	2.4194	2.1670	2.1691	2.1691	1.1012	1.1012	2.2174
C3	2.5577	1.5087		1.2113	3.4934	2.8288	2.8288	2.1062	2.1062	1.1178
O4	2.8785	2.4194	1.2113		3.9543	2.8618	2.8618	3.1042	3.1042	2.0214
H5	1.0936	2.1670	3.4934	3.9543		1.7749	1.7749	2.5248	2.5248	4.3693
H6	1.0932	2.1691	2.8288	2.8618	1.7749		1.7615	2.5516	3.0942	3.8643
H7	1.0932	2.1691	2.8288	2.8618	1.7749	1.7615		3.0942	2.5516	3.8643
H8	2.1877	1.1012	2.1062	3.1042	2.5248	2.5516	3.0942		1.7390	2.4794
H9	2.1877	1.1012	2.1062	3.1042	2.5248	3.0942	2.5516	1.7390		2.4794
H10	3.5483	2.2174	1.1178	2.0214	4.3693	3.8643	3.8643	2.4794	2.4794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.968	C1	C2	H8	111.853
C1	C2	H9	111.853	C2	C1	H5	110.653
C2	C1	H6	110.847	C2	C1	H7	110.847
C2	C3	O4	125.268	C2	C3	H10	114.358
C3	C2	H8	106.566	C3	C2	H9	106.566
O4	C3	H10	120.374	H5	C1	H6	108.519
H5	C1	H7	108.519	H6	C1	H7	107.346
H8	C2	H9	104.297

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B97D3/aug-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	-0.405
2	C	-0.021
3	C	0.088
4	O	-0.614
5	H	0.118
6	H	0.146
7	H	0.146
8	H	0.131
9	H	0.131
10	H	0.278

	x	y	z	Total
	0.080	2.701	0.000	2.702
CHELPG
AIM
ESP

	x	y	z
x	7.231	0.067	0.000
y	0.067	7.184	0.000
z	0.000	0.000	5.233

<r²>	85.727
(<r²>)^1/2	9.259

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)