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	hartrees
Energy at 0K	-193.173600
Energy at 298.15K	-193.179912
HF Energy	-193.173600
Nuclear repulsion energy	118.941282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3147	16.24
2	A'	3071	3071	16.22
3	A'	3034	3034	24.02
4	A'	2897	2897	127.79
5	A'	1842	1842	167.56
6	A'	1500	1500	8.54
7	A'	1449	1449	13.32
8	A'	1425	1425	19.48
9	A'	1411	1411	1.47
10	A'	1372	1372	11.85
11	A'	1122	1122	13.42
12	A'	1010	1010	0.78
13	A'	867	867	23.89
14	A'	677	677	6.05
15	A'	251	251	8.68
16	A"	3148	3148	16.92
17	A"	3060	3060	6.55
18	A"	1492	1492	8.03
19	A"	1283	1283	0.20
20	A"	1150	1150	0.43
21	A"	906	906	1.82
22	A"	665	665	3.98
23	A"	226	226	0.66
24	A"	132	132	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.464	0.000
C2	0.000	0.904	0.000
C3	-0.992	-0.220	0.000
O4	-0.709	-1.386	0.000
H5	2.115	1.325	0.000
H6	1.671	-0.143	0.877
H7	1.671	-0.143	-0.877
H8	-0.236	1.532	0.867
H9	-0.236	1.532	-0.867
H10	-2.055	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5143	2.5346	2.8424	1.0891	1.0889	1.0889	2.1755	2.1755	3.5233
C2	1.5143		1.4991	2.3974	2.1568	2.1580	2.1580	1.0962	1.0962	2.2078
C3	2.5346	1.4991		1.1998	3.4701	2.8046	2.8046	2.0959	2.0959	1.1103
O4	2.8424	2.3974	1.1998		3.9152	2.8250	2.8250	3.0810	3.0810	2.0040
H5	1.0891	2.1568	3.4701	3.9152		1.7665	1.7665	2.5147	2.5147	4.3475
H6	1.0889	2.1580	2.8046	2.8250	1.7665		1.7531	2.5388	3.0795	3.8360
H7	1.0889	2.1580	2.8046	2.8250	1.7665	1.7531		3.0795	2.5388	3.8360
H8	2.1755	1.0962	2.0959	3.0810	2.5147	2.5388	3.0795		1.7330	2.4732
H9	2.1755	1.0962	2.0959	3.0810	2.5147	3.0795	2.5388	1.7330		2.4732
H10	3.5233	2.2078	1.1103	2.0040	4.3475	3.8360	3.8360	2.4732	2.4732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.520	C1	C2	H8	111.899
C1	C2	H9	111.899	C2	C1	H5	110.825
C2	C1	H6	110.938	C2	C1	H7	110.938
C2	C3	O4	124.955	C2	C3	H10	114.760
C3	C2	H8	106.694	C3	C2	H9	106.694
O4	C3	H10	120.285	H5	C1	H6	108.397
H5	C1	H7	108.397	H6	C1	H7	107.220
H8	C2	H9	104.458

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.230
2	C	-0.046
3	C	0.109
4	O	-0.274
5	H	0.081
6	H	0.086
7	H	0.086
8	H	0.068
9	H	0.068
10	H	0.051

	x	y	z	Total
	-0.008	2.722	0.000	2.722
CHELPG
AIM
ESP

	x	y	z
x	6.434	0.026	0.000
y	0.026	6.438	0.000
z	0.000	0.000	4.737

<r²>	84.287
(<r²>)^1/2	9.181

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)