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	hartrees
Energy at 0K	-193.146688
Energy at 298.15K	-193.152971
HF Energy	-193.146688
Nuclear repulsion energy	118.683144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3124	16.56
2	A'	3052	3052	16.82
3	A'	3012	3012	25.21
4	A'	2872	2872	131.04
5	A'	1818	1818	172.25
6	A'	1492	1492	8.07
7	A'	1439	1439	14.81
8	A'	1415	1415	18.88
9	A'	1402	1402	0.90
10	A'	1361	1361	11.69
11	A'	1113	1113	13.32
12	A'	1003	1003	0.78
13	A'	858	858	24.01
14	A'	672	672	5.59
15	A'	249	249	8.49
16	A"	3126	3126	17.24
17	A"	3036	3036	6.49
18	A"	1484	1484	7.82
19	A"	1275	1275	0.21
20	A"	1141	1141	0.53
21	A"	900	900	1.63
22	A"	660	660	4.01
23	A"	222	222	0.69
24	A"	133	133	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.468	0.000
C2	0.000	0.904	0.000
C3	-0.993	-0.221	0.000
O4	-0.712	-1.391	0.000
H5	2.115	1.334	0.000
H6	1.678	-0.138	0.878
H7	1.678	-0.138	-0.878
H8	-0.237	1.533	0.867
H9	-0.237	1.533	-0.867
H10	-2.058	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5169	2.5413	2.8537	1.0904	1.0901	1.0901	2.1780	2.1780	3.5306
C2	1.5169		1.5011	2.4034	2.1586	2.1616	2.1616	1.0975	1.0975	2.2107
C3	2.5413	1.5011		1.2033	3.4760	2.8131	2.8131	2.0982	2.0982	1.1118
O4	2.8537	2.4034	1.2033		3.9271	2.8380	2.8380	3.0873	3.0873	2.0073
H5	1.0904	2.1586	3.4760	3.9271		1.7687	1.7687	2.5154	2.5154	4.3530
H6	1.0901	2.1616	2.8131	2.8380	1.7687		1.7555	2.5421	3.0834	3.8453
H7	1.0901	2.1616	2.8131	2.8380	1.7687	1.7555		3.0834	2.5421	3.8453
H8	2.1780	1.0975	2.0982	3.0873	2.5154	2.5421	3.0834		1.7347	2.4758
H9	2.1780	1.0975	2.0982	3.0873	2.5154	3.0834	2.5421	1.7347		2.4758
H10	3.5306	2.2107	1.1118	2.0073	4.3530	3.8453	3.8453	2.4758	2.4758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.718	C1	C2	H8	111.837
C1	C2	H9	111.837	C2	C1	H5	110.712
C2	C1	H6	110.963	C2	C1	H7	110.963
C2	C3	O4	125.059	C2	C3	H10	114.756
C3	C2	H8	106.665	C3	C2	H9	106.665
O4	C3	H10	120.185	H5	C1	H6	108.412
H5	C1	H7	108.412	H6	C1	H7	107.256
H8	C2	H9	104.422

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3PW91/daug-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	-0.654
2	C	-0.031
3	C	-0.095
4	O	-1.129
5	H	0.349
6	H	0.215
7	H	0.215
8	H	0.269
9	H	0.269
10	H	0.592

	x	y	z	Total
	0.021	2.768	0.000	2.768
CHELPG
AIM
ESP

	x	y	z
x	6.858	0.059	0.000
y	0.059	6.839	0.000
z	0.000	0.000	5.059

<r²>	84.706
(<r²>)^1/2	9.204

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)