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	hartrees
Energy at 0K	-192.950205
Energy at 298.15K	-192.956570
HF Energy	-192.750790
Nuclear repulsion energy	118.109523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3026	18.88
2	A'	3076	2946	16.53
3	A'	3041	2912	26.17
4	A'	2903	2780	149.92
5	A'	1804	1728	129.48
6	A'	1490	1427	7.35
7	A'	1445	1384	9.02
8	A'	1416	1356	12.99
9	A'	1404	1344	3.46
10	A'	1370	1312	7.45
11	A'	1121	1073	13.26
12	A'	1010	967	1.02
13	A'	872	835	20.81
14	A'	672	644	6.21
15	A'	260	249	8.35
16	A"	3162	3028	18.79
17	A"	3074	2944	11.07
18	A"	1483	1420	6.26
19	A"	1280	1226	0.24
20	A"	1145	1097	0.22
21	A"	904	866	2.44
22	A"	676	648	2.75
23	A"	243	233	0.33
24	A"	139	133	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.452	0.000
C2	0.000	0.918	0.000
C3	-1.000	-0.214	0.000
O4	-0.705	-1.391	0.000
H5	2.139	1.310	0.000
H6	1.663	-0.165	0.885
H7	1.663	-0.165	-0.885
H8	-0.229	1.553	0.876
H9	-0.229	1.553	-0.876
H10	-2.074	0.108	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5243	2.5409	2.8371	1.0996	1.0996	1.0996	2.1918	2.1918	3.5420
C2	1.5243		1.5108	2.4142	2.1750	2.1730	2.1730	1.1062	1.1062	2.2262
C3	2.5409	1.5108		1.2133	3.4902	2.8073	2.8073	2.1177	2.1177	1.1207
O4	2.8371	2.4142	1.2133		3.9227	2.8100	2.8100	3.1081	3.1081	2.0299
H5	1.0996	2.1750	3.4902	3.9227		1.7849	1.7849	2.5371	2.5371	4.3812
H6	1.0996	2.1730	2.8073	2.8100	1.7849		1.7700	2.5559	3.1040	3.8501
H7	1.0996	2.1730	2.8073	2.8100	1.7849	1.7700		3.1040	2.5559	3.8501
H8	2.1918	1.1062	2.1177	3.1081	2.5371	2.5559	3.1040		1.7525	2.5014
H9	2.1918	1.1062	2.1177	3.1081	2.5371	3.1040	2.5559	1.7525		2.5014
H10	3.5420	2.2262	1.1207	2.0299	4.3812	3.8501	3.8501	2.5014	2.5014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.685	C1	C2	H8	111.885
C1	C2	H9	111.885	C2	C1	H5	110.936
C2	C1	H6	110.784	C2	C1	H7	110.784
C2	C3	O4	124.446	C2	C3	H10	114.752
C3	C2	H8	107.028	C3	C2	H9	107.028
O4	C3	H10	120.803	H5	C1	H6	108.512
H5	C1	H7	108.512	H6	C1	H7	107.192
H8	C2	H9	104.775

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP/cc-pVDZ

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	-0.031
2	C	-0.114
3	C	0.152
4	O	-0.195
5	H	0.025
6	H	0.041
7	H	0.041
8	H	0.045
9	H	0.045
10	H	-0.008

	x	y	z	Total
	-0.066	2.392	0.000	2.393
CHELPG
AIM
ESP

	x	y	z
x	5.817	-0.046	0.000
y	-0.046	5.810	0.000
z	0.000	0.000	4.150

<r²>	84.903
(<r²>)^1/2	9.214

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)