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	hartrees
Energy at 0K	-192.856775
Energy at 298.15K	-192.863145
HF Energy	-192.856775
Nuclear repulsion energy	118.059951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3035	18.28
2	A'	3085	2949	15.69
3	A'	3045	2911	34.30
4	A'	2985	2853	107.63
5	A'	1766	1689	108.11
6	A'	1544	1476	11.10
7	A'	1497	1431	23.36
8	A'	1468	1403	15.72
9	A'	1446	1382	5.53
10	A'	1393	1332	12.67
11	A'	1146	1096	16.55
12	A'	1053	1007	1.52
13	A'	893	853	21.10
14	A'	688	658	5.18
15	A'	264	253	10.30
16	A"	3176	3036	18.71
17	A"	3078	2943	7.99
18	A"	1539	1471	10.35
19	A"	1305	1247	0.24
20	A"	1172	1120	0.81
21	A"	930	889	2.73
22	A"	706	675	7.85
23	A"	227	217	0.57
24	A"	128	122	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.448	0.000
C2	0.000	0.919	0.000
C3	-1.000	-0.200	0.000
O4	-0.705	-1.398	0.000
H5	2.136	1.298	0.000
H6	1.656	-0.167	0.880
H7	1.656	-0.167	-0.880
H8	-0.216	1.555	0.873
H9	-0.216	1.555	-0.873
H10	-2.061	0.110	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5222	2.5315	2.8355	1.0939	1.0940	1.0940	2.1804	2.1804	3.5250
C2	1.5222		1.5008	2.4216	2.1690	2.1677	2.1677	1.1015	1.1015	2.2144
C3	2.5315	1.5008		1.2329	3.4750	2.7983	2.7983	2.1116	2.1116	1.1059
O4	2.8355	2.4216	1.2329		3.9164	2.8047	2.8047	3.1178	3.1178	2.0274
H5	1.0939	2.1690	3.4750	3.9164		1.7753	1.7753	2.5213	2.5213	4.3619
H6	1.0940	2.1677	2.7983	2.8047	1.7753		1.7602	2.5440	3.0896	3.8305
H7	1.0940	2.1677	2.7983	2.8047	1.7753	1.7602		3.0896	2.5440	3.8305
H8	2.1804	1.1015	2.1116	3.1178	2.5213	2.5440	3.0896		1.7461	2.5016
H9	2.1804	1.1015	2.1116	3.1178	2.5213	3.0896	2.5440	1.7461		2.5016
H10	3.5250	2.2144	1.1059	2.0274	4.3619	3.8305	3.8305	2.5016	2.5016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.736	C1	C2	H8	111.403
C1	C2	H9	111.403	C2	C1	H5	110.955
C2	C1	H6	110.840	C2	C1	H7	110.840
C2	C3	O4	124.423	C2	C3	H10	115.486
C3	C2	H8	107.478	C3	C2	H9	107.478
O4	C3	H10	120.091	H5	C1	H6	108.476
H5	C1	H7	108.476	H6	C1	H7	107.125
H8	C2	H9	104.850

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBE1PBE/6-31G

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	-0.486
2	C	-0.419
3	C	0.224
4	O	-0.395
5	H	0.166
6	H	0.187
7	H	0.187
8	H	0.197
9	H	0.197
10	H	0.142

	x	y	z	Total
	-0.108	2.913	0.000	2.915
CHELPG
AIM
ESP

	x	y	z
x	5.201	-0.051	0.000
y	-0.051	5.692	0.000
z	0.000	0.000	3.830

<r²>	84.680
(<r²>)^1/2	9.202

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)