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	hartrees
Energy at 0K	-190.360919
Energy at 298.15K	-190.366949
HF Energy	-190.281019
Nuclear repulsion energy	115.646013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3531	1.10
2	A'	3368	3368	2.80
3	A'	3358	3358	1.63
4	A'	3226	3226	46.59
5	A'	1826	1826	28.01
6	A'	1713	1713	3.45
7	A'	1678	1678	2.52
8	A'	1601	1601	0.97
9	A'	1505	1505	3.86
10	A'	1478	1478	15.22
11	A'	1203	1203	12.86
12	A'	1098	1098	0.19
13	A'	909	909	11.58
14	A'	670	670	3.91
15	A'	237	237	2.28
16	A"	3533	3533	1.48
17	A"	3470	3470	0.72
18	A"	1707	1707	2.38
19	A"	1400	1400	0.00
20	A"	1208	1208	0.33
21	A"	927	927	1.36
22	A"	743	743	4.44
23	A"	209	209	0.24
24	A"	93	93	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.473	0.470	0.000
C2	0.000	0.956	0.000
C3	-1.024	-0.226	0.000
O4	-0.714	-1.440	0.000
H5	2.163	1.326	0.000
H6	1.676	-0.143	0.890
H7	1.676	-0.143	-0.890
H8	-0.201	1.583	0.887
H9	-0.201	1.583	-0.887
H10	-2.096	0.117	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5516	2.5925	2.9036	1.0998	1.0996	1.0996	2.1977	2.1977	3.5864
C2	1.5516		1.5645	2.5009	2.1943	2.1936	2.1936	1.1047	1.1047	2.2577
C3	2.5925	1.5645		1.2534	3.5451	2.8447	2.8447	2.1768	2.1768	1.1251
O4	2.9036	2.5009	1.2534		3.9912	2.8614	2.8614	3.1926	3.1926	2.0821
H5	1.0998	2.1943	3.5451	3.9912		1.7857	1.7857	2.5379	2.5379	4.4271
H6	1.0996	2.1936	2.8447	2.8614	1.7857		1.7802	2.5505	3.1087	3.8845
H7	1.0996	2.1936	2.8447	2.8614	1.7857	1.7802		3.1087	2.5505	3.8845
H8	2.1977	1.1047	2.1768	3.1926	2.5379	2.5505	3.1087		1.7742	2.5549
H9	2.1977	1.1047	2.1768	3.1926	2.5379	3.1087	2.5505	1.7742		2.5549
H10	3.5864	2.2577	1.1251	2.0821	4.4271	3.8845	3.8845	2.5549	2.5549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.610	C1	C2	H8	110.536
C1	C2	H9	110.536	C2	C1	H5	110.547
C2	C1	H6	110.505	C2	C1	H7	110.505
C2	C3	O4	124.760	C2	C3	H10	113.148
C3	C2	H8	108.049	C3	C2	H9	108.049
O4	C3	H10	122.093	H5	C1	H6	108.561
H5	C1	H7	108.561	H6	C1	H7	108.087
H8	C2	H9	106.846

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP/STO-3G

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	-0.199
2	C	-0.138
3	C	0.098
4	O	-0.167
5	H	0.069
6	H	0.072
7	H	0.072
8	H	0.072
9	H	0.072
10	H	0.048

	x	y	z	Total
	-0.120	1.522	0.000	1.527
CHELPG
AIM
ESP

	x	y	z
x	2.747	0.009	0.000
y	0.009	3.177	0.000
z	0.000	0.000	1.927

<r²>	86.559
(<r²>)^1/2	9.304

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)