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	hartrees
Energy at 0K	-192.959778
Energy at 298.15K	-192.966123
HF Energy	-192.959778
Nuclear repulsion energy	118.827459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3017	22.76
2	A'	3072	2944	18.86
3	A'	3036	2910	28.87
4	A'	2901	2781	154.50
5	A'	1856	1779	161.05
6	A'	1515	1453	10.86
7	A'	1463	1402	16.31
8	A'	1433	1373	20.76
9	A'	1419	1360	1.72
10	A'	1378	1321	13.34
11	A'	1126	1080	14.24
12	A'	1012	970	1.09
13	A'	873	836	22.24
14	A'	681	653	5.77
15	A'	257	246	8.97
16	A"	3150	3019	23.75
17	A"	3062	2935	10.70
18	A"	1509	1446	10.11
19	A"	1291	1237	0.15
20	A"	1150	1103	0.33
21	A"	907	870	2.50
22	A"	668	641	4.63
23	A"	236	226	0.55
24	A"	138	132	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.454	0.000
C2	0.000	0.910	0.000
C3	-0.994	-0.217	0.000
O4	-0.706	-1.383	0.000
H5	2.127	1.309	0.000
H6	1.663	-0.157	0.878
H7	1.663	-0.157	-0.878
H8	-0.229	1.544	0.869
H9	-0.229	1.544	-0.869
H10	-2.062	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5160	2.5301	2.8298	1.0924	1.0920	1.0920	2.1786	2.1786	3.5267
C2	1.5160		1.5024	2.3996	2.1638	2.1628	2.1628	1.0994	1.0994	2.2174
C3	2.5301	1.5024		1.2013	3.4732	2.7990	2.7990	2.1070	2.1070	1.1137
O4	2.8298	2.3996	1.2013		3.9078	2.8086	2.8086	3.0903	3.0903	2.0069
H5	1.0924	2.1638	3.4732	3.9078		1.7706	1.7706	2.5216	2.5216	4.3613
H6	1.0920	2.1628	2.7990	2.8086	1.7706		1.7561	2.5445	3.0864	3.8364
H7	1.0920	2.1628	2.7990	2.8086	1.7706	1.7561		3.0864	2.5445	3.8364
H8	2.1786	1.0994	2.1070	3.0903	2.5216	2.5445	3.0864		1.7376	2.4927
H9	2.1786	1.0994	2.1070	3.0903	2.5216	3.0864	2.5445	1.7376		2.4927
H10	3.5267	2.2174	1.1137	2.0069	4.3613	3.8364	3.8364	2.4927	2.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.907	C1	C2	H8	111.822
C1	C2	H9	111.822	C2	C1	H5	111.057
C2	C1	H6	111.002	C2	C1	H7	111.002
C2	C3	O4	124.751	C2	C3	H10	115.096
C3	C2	H8	107.141	C3	C2	H9	107.141
O4	C3	H10	120.153	H5	C1	H6	108.296
H5	C1	H7	108.296	H6	C1	H7	107.039
H8	C2	H9	104.416

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBE1PBE/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	-0.663
2	C	-0.538
3	C	0.127
4	O	-0.285
5	H	0.228
6	H	0.238
7	H	0.238
8	H	0.244
9	H	0.244
10	H	0.167

	x	y	z	Total
	-0.094	2.597	0.000	2.599
CHELPG
AIM
ESP

	x	y	z
x	5.832	-0.053	0.000
y	-0.053	5.916	0.000
z	0.000	0.000	4.220

<r²>	84.231
(<r²>)^1/2	9.178

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)