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	hartrees
Energy at 0K	-192.974336
Energy at 298.15K	-192.980533
HF Energy	-192.974336
Nuclear repulsion energy	117.913537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3035	15.41
2	A'	2984	2965	16.79
3	A'	2937	2918	25.01
4	A'	2771	2753	149.44
5	A'	1743	1732	161.57
6	A'	1446	1437	7.65
7	A'	1389	1380	15.47
8	A'	1366	1357	17.96
9	A'	1354	1345	0.36
10	A'	1309	1300	15.23
11	A'	1079	1072	11.62
12	A'	974	967	0.95
13	A'	834	828	26.18
14	A'	651	647	3.80
15	A'	242	240	8.00
16	A"	3054	3034	16.11
17	A"	2958	2939	5.74
18	A"	1438	1429	7.95
19	A"	1231	1223	0.30
20	A"	1098	1091	0.75
21	A"	868	862	1.64
22	A"	634	630	4.16
23	A"	216	214	0.57
24	A"	125	124	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.475	0.000
C2	0.000	0.908	0.000
C3	-0.998	-0.222	0.000
O4	-0.714	-1.404	0.000
H5	2.126	1.347	0.000
H6	1.688	-0.136	0.883
H7	1.688	-0.136	-0.883
H8	-0.244	1.543	0.872
H9	-0.244	1.543	-0.872
H10	-2.071	0.104	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5228	2.5544	2.8733	1.0976	1.0976	1.0976	2.1921	2.1921	3.5505
C2	1.5228		1.5071	2.4192	2.1711	2.1721	2.1721	1.1058	1.1058	2.2217
C3	2.5544	1.5071		1.2151	3.4957	2.8284	2.8284	2.1073	2.1073	1.1219
O4	2.8733	2.4192	1.2151		3.9541	2.8564	2.8564	3.1081	3.1081	2.0280
H5	1.0976	2.1711	3.4957	3.9541		1.7806	1.7806	2.5335	2.5335	4.3776
H6	1.0976	2.1721	2.8284	2.8564	1.7806		1.7663	2.5596	3.1034	3.8689
H7	1.0976	2.1721	2.8284	2.8564	1.7806	1.7663		3.1034	2.5596	3.8689
H8	2.1921	1.1058	2.1073	3.1081	2.5335	2.5596	3.1034		1.7434	2.4833
H9	2.1921	1.1058	2.1073	3.1081	2.5335	3.1034	2.5596	1.7434		2.4833
H10	3.5505	2.2217	1.1219	2.0280	4.3776	3.8689	3.8689	2.4833	2.4833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.927	C1	C2	H8	112.039
C1	C2	H9	112.039	C2	C1	H5	110.859
C2	C1	H6	110.940	C2	C1	H7	110.940
C2	C3	O4	125.078	C2	C3	H10	114.569
C3	C2	H8	106.498	C3	C2	H9	106.498
O4	C3	H10	120.353	H5	C1	H6	108.413
H5	C1	H7	108.413	H6	C1	H7	107.147
H8	C2	H9	104.063

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBE/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	-0.589
2	C	-0.110
3	C	-0.012
4	O	-0.549
5	H	0.189
6	H	0.196
7	H	0.196
8	H	0.178
9	H	0.178
10	H	0.323

	x	y	z	Total
	0.091	2.698	0.000	2.700
CHELPG
AIM
ESP

	x	y	z
x	7.346	0.068	0.000
y	0.068	7.299	0.000
z	0.000	0.000	5.296

<r²>	85.801
(<r²>)^1/2	9.263

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)