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	hartrees
Energy at 0K	-193.054069
Energy at 298.15K	-193.060371
HF Energy	-193.054069
Nuclear repulsion energy	118.848686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3011	16.11
2	A'	3084	2931	14.33
3	A'	3059	2908	19.88
4	A'	2962	2815	125.77
5	A'	1889	1795	144.37
6	A'	1511	1436	8.05
7	A'	1471	1398	10.68
8	A'	1433	1362	14.10
9	A'	1418	1348	4.19
10	A'	1379	1310	9.03
11	A'	1121	1065	14.71
12	A'	1006	956	0.94
13	A'	882	838	19.90
14	A'	675	641	7.02
15	A'	256	243	9.80
16	A"	3168	3011	16.11
17	A"	3093	2939	8.13
18	A"	1504	1430	6.78
19	A"	1283	1219	0.28
20	A"	1155	1098	0.11
21	A"	905	860	2.17
22	A"	679	645	3.38
23	A"	228	216	0.74
24	A"	122	116	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.434	0.000
C2	0.000	0.922	0.000
C3	-0.998	-0.208	0.000
O4	-0.695	-1.375	0.000
H5	2.138	1.274	0.000
H6	1.636	-0.183	0.879
H7	1.636	-0.183	-0.879
H8	-0.220	1.552	0.872
H9	-0.220	1.552	-0.872
H10	-2.066	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5209	2.5214	2.7984	1.0918	1.0920	1.0920	2.1837	2.1837	3.5229
C2	1.5209		1.5077	2.4000	2.1664	2.1613	2.1613	1.0984	1.0984	2.2252
C3	2.5214	1.5077		1.2060	3.4682	2.7770	2.7770	2.1131	2.1131	1.1110
O4	2.7984	2.4000	1.2060		3.8781	2.7615	2.7615	3.0914	3.0914	2.0120
H5	1.0918	2.1664	3.4682	3.8781		1.7743	1.7743	2.5291	2.5291	4.3658
H6	1.0920	2.1613	2.7770	2.7615	1.7743		1.7588	2.5409	3.0862	3.8157
H7	1.0920	2.1613	2.7770	2.7615	1.7743	1.7588		3.0862	2.5409	3.8157
H8	2.1837	1.0984	2.1131	3.0914	2.5291	2.5409	3.0862		1.7446	2.5079
H9	2.1837	1.0984	2.1131	3.0914	2.5291	3.0862	2.5409	1.7446		2.5079
H10	3.5229	2.2252	1.1110	2.0120	4.3658	3.8157	3.8157	2.5079	2.5079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.724	C1	C2	H8	111.951
C1	C2	H9	111.951	C2	C1	H5	110.967
C2	C1	H6	110.553	C2	C1	H7	110.553
C2	C3	O4	123.982	C2	C3	H10	115.533
C3	C2	H8	107.310	C3	C2	H9	107.310
O4	C3	H10	120.485	H5	C1	H6	108.687
H5	C1	H7	108.687	H6	C1	H7	107.290
H8	C2	H9	105.152

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: M06-2X/6-31G**

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	-0.357
2	C	-0.320
3	C	0.294
4	O	-0.400
5	H	0.123
6	H	0.141
7	H	0.141
8	H	0.145
9	H	0.145
10	H	0.088

	x	y	z	Total
	-0.123	2.554	0.000	2.557
CHELPG
AIM
ESP

	x	y	z
x	5.480	-0.013	0.000
y	-0.013	5.659	0.000
z	0.000	0.000	4.022

<r²>	83.592
(<r²>)^1/2	9.143

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)