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	hartrees
Energy at 0K	-193.227236
Energy at 298.15K	-193.233484
HF Energy	-193.227236
Nuclear repulsion energy	118.372858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3109	21.36
2	A'	3041	3041	19.09
3	A'	3000	3000	28.50
4	A'	2861	2861	138.13
5	A'	1785	1785	163.90
6	A'	1509	1509	6.21
7	A'	1453	1453	16.54
8	A'	1423	1423	12.73
9	A'	1407	1407	2.84
10	A'	1360	1360	9.38
11	A'	1109	1109	13.34
12	A'	997	997	0.95
13	A'	847	847	22.76
14	A'	662	662	5.43
15	A'	240	240	8.24
16	A"	3112	3112	22.42
17	A"	3021	3021	9.06
18	A"	1502	1502	6.53
19	A"	1280	1280	0.39
20	A"	1143	1143	0.61
21	A"	892	892	1.16
22	A"	657	657	3.20
23	A"	219	219	0.67
24	A"	128	128	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.465	0.000
C2	0.000	0.910	0.000
C3	-0.997	-0.219	0.000
O4	-0.712	-1.394	0.000
H5	2.121	1.330	0.000
H6	1.677	-0.142	0.879
H7	1.677	-0.142	-0.879
H8	-0.234	1.539	0.869
H9	-0.234	1.539	-0.869
H10	-2.063	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5228	2.5474	2.8564	1.0912	1.0907	1.0907	2.1831	2.1831	3.5384
C2	1.5228		1.5065	2.4113	2.1627	2.1656	2.1656	1.0981	1.0981	2.2169
C3	2.5474	1.5065		1.2087	3.4824	2.8159	2.8159	2.1045	2.1045	1.1116
O4	2.8564	2.4113	1.2087		3.9307	2.8370	2.8370	3.0959	3.0959	2.0121
H5	1.0912	2.1627	3.4824	3.9307		1.7712	1.7712	2.5194	2.5194	4.3620
H6	1.0907	2.1656	2.8159	2.8370	1.7712		1.7586	2.5445	3.0873	3.8489
H7	1.0907	2.1656	2.8159	2.8370	1.7712	1.7586		3.0873	2.5445	3.8489
H8	2.1831	1.0981	2.1045	3.0959	2.5194	2.5445	3.0873		1.7384	2.4853
H9	2.1831	1.0981	2.1045	3.0959	2.5194	3.0873	2.5445	1.7384		2.4853
H10	3.5384	2.2169	1.1116	2.0121	4.3620	3.8489	3.8489	2.4853	2.4853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.472	C1	C2	H8	111.785
C1	C2	H9	111.785	C2	C1	H5	110.564
C2	C1	H6	110.827	C2	C1	H7	110.827
C2	C3	O4	124.904	C2	C3	H10	114.888
C3	C2	H8	106.747	C3	C2	H9	106.747
O4	C3	H10	120.208	H5	C1	H6	108.537
H5	C1	H7	108.537	H6	C1	H7	107.448
H8	C2	H9	104.662

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.007
2	C	0.094
3	C	0.186
4	O	-1.153
5	H	0.148
6	H	0.081
7	H	0.081
8	H	0.098
9	H	0.098
10	H	0.361

	x	y	z	Total
	0.017	2.729	0.000	2.729
CHELPG
AIM
ESP

	x	y	z
x	6.974	0.065	0.000
y	0.065	6.942	0.000
z	0.000	0.000	5.105

<r²>	85.053
(<r²>)^1/2	9.222

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)