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	hartrees
Energy at 0K	-192.090610
Energy at 298.15K	-192.096937
HF Energy	-192.090610
Nuclear repulsion energy	117.780337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3025	20.45
2	A'	3063	2958	15.77
3	A'	3024	2920	21.37
4	A'	2894	2795	149.48
5	A'	1710	1651	70.38
6	A'	1566	1512	7.28
7	A'	1503	1451	21.70
8	A'	1468	1417	11.30
9	A'	1431	1382	5.36
10	A'	1356	1309	11.49
11	A'	1115	1076	19.67
12	A'	1012	977	1.21
13	A'	843	815	21.33
14	A'	674	651	2.32
15	A'	263	254	10.18
16	A"	3132	3024	22.03
17	A"	3050	2945	7.06
18	A"	1567	1513	8.29
19	A"	1313	1268	0.29
20	A"	1165	1125	1.02
21	A"	924	893	1.71
22	A"	693	669	7.98
23	A"	236	228	0.37
24	A"	119	115	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.442	0.414	0.000
C2	0.000	0.946	0.000
C3	-1.005	-0.192	0.000
O4	-0.694	-1.390	0.000
H5	2.164	1.239	0.000
H6	1.613	-0.209	0.884
H7	1.613	-0.209	-0.884
H8	-0.200	1.577	0.882
H9	-0.200	1.577	-0.882
H10	-2.064	0.135	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5372	2.5212	2.7961	1.0953	1.0954	1.0954	2.1964	2.1964	3.5176
C2	1.5372		1.5183	2.4368	2.1835	2.1720	2.1720	1.1020	1.1020	2.2177
C3	2.5212	1.5183		1.2374	3.4767	2.7628	2.7628	2.1339	2.1339	1.1088
O4	2.7961	2.4368	1.2374		3.8825	2.7375	2.7375	3.1338	3.1338	2.0504
H5	1.0953	2.1835	3.4767	3.8825		1.7838	1.7838	2.5452	2.5452	4.3696
H6	1.0954	2.1720	2.7628	2.7375	1.7838		1.7682	2.5445	3.0971	3.7973
H7	1.0954	2.1720	2.7628	2.7375	1.7838	1.7682		3.0971	2.5445	3.7973
H8	2.1964	1.1020	2.1339	3.1338	2.5452	2.5445	3.0971		1.7631	2.5160
H9	2.1964	1.1020	2.1339	3.1338	2.5452	3.0971	2.5445	1.7631		2.5160
H10	3.5176	2.2177	1.1088	2.0504	4.3696	3.7973	3.7973	2.5160	2.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.203	C1	C2	H8	111.591
C1	C2	H9	111.591	C2	C1	H5	110.968
C2	C1	H6	110.048	C2	C1	H7	110.048
C2	C3	O4	124.003	C2	C3	H10	114.260
C3	C2	H8	107.993	C3	C2	H9	107.993
O4	C3	H10	121.737	H5	C1	H6	109.035
H5	C1	H7	109.035	H6	C1	H7	107.632
H8	C2	H9	106.242

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: TPSSh/3-21G*

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	-0.579
2	C	-0.544
3	C	0.255
4	O	-0.415
5	H	0.201
6	H	0.219
7	H	0.219
8	H	0.235
9	H	0.235
10	H	0.173

	x	y	z	Total
	-0.127	2.422	0.000	2.425
CHELPG
AIM
ESP

	x	y	z
x	5.133	-0.020	0.000
y	-0.020	5.331	0.000
z	0.000	0.000	3.637

<r²>	84.287
(<r²>)^1/2	9.181

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)