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	hartrees
Energy at 0K	-193.141087
Energy at 298.15K	-193.147302
HF Energy	-193.141087
Nuclear repulsion energy	117.328386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3029	21.40
2	A'	2977	2970	19.67
3	A'	2926	2918	26.71
4	A'	2760	2753	159.92
5	A'	1724	1719	151.69
6	A'	1468	1465	7.60
7	A'	1415	1411	17.19
8	A'	1390	1386	14.21
9	A'	1378	1374	0.61
10	A'	1319	1316	12.38
11	A'	1074	1072	13.73
12	A'	977	974	1.50
13	A'	811	809	26.16
14	A'	653	652	3.59
15	A'	246	246	7.94
16	A"	3040	3032	23.20
17	A"	2941	2934	10.52
18	A"	1462	1458	7.41
19	A"	1247	1244	0.54
20	A"	1111	1108	0.48
21	A"	881	878	1.84
22	A"	653	651	3.12
23	A"	217	216	0.40
24	A"	125	124	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.473	0.483	0.000
C2	0.000	0.911	0.000
C3	-1.004	-0.228	0.000
O4	-0.725	-1.413	0.000
H5	2.131	1.361	0.000
H6	1.707	-0.124	0.884
H7	1.707	-0.124	-0.884
H8	-0.241	1.545	0.873
H9	-0.241	1.545	-0.873
H10	-2.076	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5342	2.5772	2.9026	1.0975	1.0970	1.0970	2.1973	2.1973	3.5698
C2	1.5342		1.5185	2.4348	2.1781	2.1830	2.1830	1.1051	1.1051	2.2289
C3	2.5772	1.5185		1.2179	3.5149	2.8533	2.8533	2.1180	2.1180	1.1210
O4	2.9026	2.4348	1.2179		3.9816	2.8907	2.8907	3.1217	3.1217	2.0289
H5	1.0975	2.1781	3.5149	3.9816		1.7792	1.7792	2.5344	2.5344	4.3921
H6	1.0970	2.1830	2.8533	2.8907	1.7792		1.7673	2.5648	3.1086	3.8912
H7	1.0970	2.1830	2.8533	2.8907	1.7792	1.7673		3.1086	2.5648	3.8912
H8	2.1973	1.1051	2.1180	3.1217	2.5344	2.5648	3.1086		1.7458	2.4931
H9	2.1973	1.1051	2.1180	3.1217	2.5344	3.1086	2.5648	1.7458		2.4931
H10	3.5698	2.2289	1.1210	2.0289	4.3921	3.8912	3.8912	2.4931	2.4931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.180	C1	C2	H8	111.689
C1	C2	H9	111.689	C2	C1	H5	110.621
C2	C1	H6	111.042	C2	C1	H7	111.042
C2	C3	O4	125.339	C2	C3	H10	114.387
C3	C2	H8	106.598	C3	C2	H9	106.598
O4	C3	H10	120.274	H5	C1	H6	108.345
H5	C1	H7	108.345	H6	C1	H7	107.323
H8	C2	H9	104.348

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: BLYP/TZVP

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	-0.350
2	C	-0.146
3	C	0.071
4	O	-0.252
5	H	0.119
6	H	0.124
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.062

	x	y	z	Total
	0.038	2.694	0.000	2.695
CHELPG
AIM
ESP

	x	y	z
x	6.676	0.007	0.000
y	0.007	6.770	0.000
z	0.000	0.000	4.815

<r²>	86.912
(<r²>)^1/2	9.323

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)