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	hartrees
Energy at 0K	-193.117043
Energy at 298.15K	-193.123369
HF Energy	-193.117043
Nuclear repulsion energy	118.575596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3012	24.08
2	A'	3057	2943	20.12
3	A'	3018	2906	29.93
4	A'	2879	2771	159.79
5	A'	1835	1767	159.43
6	A'	1514	1457	10.28
7	A'	1460	1406	17.28
8	A'	1430	1377	19.54
9	A'	1416	1363	1.27
10	A'	1372	1321	12.96
11	A'	1119	1077	14.88
12	A'	1008	971	0.89
13	A'	861	829	22.72
14	A'	678	652	5.48
15	A'	254	245	8.82
16	A"	3132	3016	25.23
17	A"	3042	2929	11.70
18	A"	1507	1451	9.72
19	A"	1287	1239	0.15
20	A"	1146	1103	0.34
21	A"	906	872	2.43
22	A"	668	643	4.70
23	A"	233	225	0.54
24	A"	136	131	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.461	0.000
C2	0.000	0.910	0.000
C3	-0.995	-0.220	0.000
O4	-0.710	-1.389	0.000
H5	2.127	1.320	0.000
H6	1.673	-0.149	0.879
H7	1.673	-0.149	-0.879
H8	-0.230	1.544	0.869
H9	-0.230	1.544	-0.869
H10	-2.064	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5192	2.5394	2.8448	1.0928	1.0922	1.0922	2.1806	2.1806	3.5343
C2	1.5192		1.5053	2.4057	2.1657	2.1664	2.1664	1.0998	1.0998	2.2189
C3	2.5394	1.5053		1.2033	3.4808	2.8105	2.8105	2.1092	2.1092	1.1143
O4	2.8448	2.4057	1.2033		3.9223	2.8269	2.8269	3.0957	3.0957	2.0089
H5	1.0928	2.1657	3.4808	3.9223		1.7706	1.7706	2.5217	2.5217	4.3658
H6	1.0922	2.1664	2.8105	2.8269	1.7706		1.7571	2.5473	3.0890	3.8472
H7	1.0922	2.1664	2.8105	2.8269	1.7706	1.7571		3.0890	2.5473	3.8472
H8	2.1806	1.0998	2.1092	3.0957	2.5217	2.5473	3.0890		1.7377	2.4929
H9	2.1806	1.0998	2.1092	3.0957	2.5217	3.0890	2.5473	1.7377		2.4929
H10	3.5343	2.2189	1.1143	2.0089	4.3658	3.8472	3.8472	2.4929	2.4929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.197	C1	C2	H8	111.737
C1	C2	H9	111.737	C2	C1	H5	110.968
C2	C1	H6	111.056	C2	C1	H7	111.056
C2	C3	O4	124.913	C2	C3	H10	114.962
C3	C2	H8	107.091	C3	C2	H9	107.091
O4	C3	H10	120.126	H5	C1	H6	108.257
H5	C1	H7	108.257	H6	C1	H7	107.100
H8	C2	H9	104.371

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3PW91/6-311G*

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	-0.651
2	C	-0.525
3	C	0.127
4	O	-0.287
5	H	0.224
6	H	0.235
7	H	0.235
8	H	0.239
9	H	0.239
10	H	0.164

	x	y	z	Total
	-0.079	2.609	0.000	2.610
CHELPG
AIM
ESP

	x	y	z
x	5.862	-0.043	0.000
y	-0.043	5.945	0.000
z	0.000	0.000	4.224

<r²>	84.628
(<r²>)^1/2	9.199

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)