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	hartrees
Energy at 0K	-193.151026
Energy at 298.15K	-193.157330
HF Energy	-193.151026
Nuclear repulsion energy	118.834412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3137	18.53
2	A'	3060	3060	16.67
3	A'	3028	3028	25.43
4	A'	2894	2894	122.81
5	A'	1852	1852	180.71
6	A'	1499	1499	8.65
7	A'	1450	1450	13.80
8	A'	1425	1425	18.78
9	A'	1412	1412	2.70
10	A'	1376	1376	9.71
11	A'	1120	1120	13.83
12	A'	1011	1011	0.82
13	A'	862	862	23.32
14	A'	676	676	6.32
15	A'	260	260	8.72
16	A"	3139	3139	18.68
17	A"	3058	3058	7.24
18	A"	1504	1504	8.35
19	A"	1287	1287	0.15
20	A"	1148	1148	0.47
21	A"	907	907	1.52
22	A"	656	656	3.62
23	A"	230	230	0.32
24	A"	117	117	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.461	0.000
C2	0.000	0.907	0.000
C3	-0.994	-0.220	0.000
O4	-0.710	-1.385	0.000
H5	2.119	1.322	0.000
H6	1.671	-0.146	0.878
H7	1.671	-0.146	-0.878
H8	-0.234	1.534	0.868
H9	-0.234	1.534	-0.868
H10	-2.058	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5184	2.5382	2.8423	1.0894	1.0893	1.0893	2.1780	2.1780	3.5287
C2	1.5184		1.5030	2.4000	2.1591	2.1613	2.1613	1.0959	1.0959	2.2129
C3	2.5382	1.5030		1.1994	3.4738	2.8067	2.8067	2.0993	2.0993	1.1101
O4	2.8423	2.4000	1.1994		3.9154	2.8240	2.8240	3.0822	3.0822	2.0025
H5	1.0894	2.1591	3.4738	3.9154		1.7676	1.7676	2.5167	2.5167	4.3537
H6	1.0893	2.1613	2.8067	2.8240	1.7676		1.7553	2.5392	3.0816	3.8388
H7	1.0893	2.1613	2.8067	2.8240	1.7676	1.7553		3.0816	2.5392	3.8388
H8	2.1780	1.0959	2.0993	3.0822	2.5167	2.5392	3.0816		1.7370	2.4806
H9	2.1780	1.0959	2.0993	3.0822	2.5167	3.0816	2.5392	1.7370		2.4806
H10	3.5287	2.2129	1.1101	2.0025	4.3537	3.8388	3.8388	2.4806	2.4806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.301	C1	C2	H8	111.827
C1	C2	H9	111.827	C2	C1	H5	110.695
C2	C1	H6	110.887	C2	C1	H7	110.887
C2	C3	O4	124.899	C2	C3	H10	114.913
C3	C2	H8	106.713	C3	C2	H9	106.713
O4	C3	H10	120.188	H5	C1	H6	108.448
H5	C1	H7	108.448	H6	C1	H7	107.362
H8	C2	H9	104.842

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.447
2	C	-0.154
3	C	0.208
4	O	-0.573
5	H	0.148
6	H	0.170
7	H	0.170
8	H	0.174
9	H	0.174
10	H	0.131

	x	y	z	Total
	-0.034	2.809	0.000	2.809
CHELPG
AIM
ESP

	x	y	z
x	6.621	0.051	0.000
y	0.051	6.672	0.000
z	0.000	0.000	4.940

<r²>	84.451
(<r²>)^1/2	9.190

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)