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	hartrees
Energy at 0K	-193.048445
Energy at 298.15K	-193.054691
HF Energy	-193.048445
Nuclear repulsion energy	118.907933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3018	18.37
2	A'	3098	2940	16.58
3	A'	3057	2902	23.49
4	A'	2938	2789	139.23
5	A'	1871	1776	141.90
6	A'	1526	1449	8.78
7	A'	1481	1405	13.58
8	A'	1445	1372	14.50
9	A'	1429	1357	2.80
10	A'	1386	1316	9.05
11	A'	1126	1069	14.82
12	A'	1014	962	0.89
13	A'	881	836	20.73
14	A'	677	642	5.56
15	A'	242	230	9.31
16	A"	3181	3020	18.20
17	A"	3089	2932	9.27
18	A"	1518	1441	7.39
19	A"	1291	1226	0.16
20	A"	1156	1097	0.07
21	A"	905	859	2.93
22	A"	675	641	3.91
23	A"	221	210	0.64
24	A"	110	105	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.442	0.000
C2	0.000	0.916	0.000
C3	-0.995	-0.210	0.000
O4	-0.698	-1.379	0.000
H5	2.130	1.288	0.000
H6	1.645	-0.172	0.878
H7	1.645	-0.172	-0.878
H8	-0.222	1.549	0.870
H9	-0.222	1.549	-0.870
H10	-2.062	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5163	2.5209	2.8088	1.0915	1.0913	1.0913	2.1784	2.1784	3.5188
C2	1.5163		1.5025	2.3991	2.1626	2.1591	2.1591	1.0982	1.0982	2.2175
C3	2.5209	1.5025		1.2064	3.4656	2.7824	2.7824	2.1083	2.1083	1.1110
O4	2.8088	2.3991	1.2064		3.8875	2.7782	2.7782	3.0909	3.0909	2.0118
H5	1.0915	2.1626	3.4656	3.8875		1.7716	1.7716	2.5220	2.5220	4.3573
H6	1.0913	2.1591	2.7824	2.7782	1.7716		1.7569	2.5392	3.0829	3.8191
H7	1.0913	2.1591	2.7824	2.7782	1.7716	1.7569		3.0829	2.5392	3.8191
H8	2.1784	1.0982	2.1083	3.0909	2.5220	2.5392	3.0829		1.7397	2.4976
H9	2.1784	1.0982	2.1083	3.0909	2.5220	3.0829	2.5392	1.7397		2.4976
H10	3.5188	2.2175	1.1110	2.0118	4.3573	3.8191	3.8191	2.4976	2.4976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.245	C1	C2	H8	111.865
C1	C2	H9	111.865	C2	C1	H5	111.000
C2	C1	H6	110.737	C2	C1	H7	110.737
C2	C3	O4	124.298	C2	C3	H10	115.274
C3	C2	H8	107.301	C3	C2	H9	107.301
O4	C3	H10	120.428	H5	C1	H6	108.514
H5	C1	H7	108.514	H6	C1	H7	107.219
H8	C2	H9	104.762

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B1B95/6-31G*

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	-0.488
2	C	-0.398
3	C	0.249
4	O	-0.384
5	H	0.164
6	H	0.182
7	H	0.182
8	H	0.186
9	H	0.186
10	H	0.121

	x	y	z	Total
	-0.080	2.560	0.000	2.562
CHELPG
AIM
ESP

	x	y	z
x	5.439	0.001	0.000
y	0.001	5.601	0.000
z	0.000	0.000	3.935

<r²>	83.546
(<r²>)^1/2	9.140

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)