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	hartrees
Energy at 0K	-192.944976
Energy at 298.15K	-192.951219
HF Energy	-192.944976
Nuclear repulsion energy	117.835090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3028	22.88
2	A'	2988	2957	20.01
3	A'	2941	2910	28.61
4	A'	2766	2738	183.60
5	A'	1764	1746	143.90
6	A'	1471	1456	9.85
7	A'	1413	1398	18.56
8	A'	1383	1369	18.05
9	A'	1369	1355	0.57
10	A'	1321	1307	15.14
11	A'	1087	1076	13.30
12	A'	980	970	0.96
13	A'	837	828	24.85
14	A'	658	651	3.60
15	A'	247	245	8.28
16	A"	3060	3028	24.29
17	A"	2963	2932	11.04
18	A"	1465	1449	9.99
19	A"	1246	1233	0.18
20	A"	1105	1093	0.50
21	A"	875	866	2.40
22	A"	643	637	4.87
23	A"	230	227	0.26
24	A"	135	133	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.466	0.000
C2	0.000	0.914	0.000
C3	-1.000	-0.220	0.000
O4	-0.712	-1.400	0.000
H5	2.138	1.330	0.000
H6	1.681	-0.149	0.884
H7	1.681	-0.149	-0.884
H8	-0.236	1.554	0.873
H9	-0.236	1.554	-0.873
H10	-2.078	0.103	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5249	2.5512	2.8617	1.0999	1.0996	1.0996	2.1940	2.1940	3.5538
C2	1.5249		1.5121	2.4213	2.1782	2.1766	2.1766	1.1079	1.1079	2.2305
C3	2.5512	1.5121		1.2142	3.4998	2.8237	2.8237	2.1199	2.1199	1.1254
O4	2.8617	2.4213	1.2142		3.9467	2.8416	2.8416	3.1169	3.1169	2.0304
H5	1.0999	2.1782	3.4998	3.9467		1.7823	1.7823	2.5394	2.5394	4.3908
H6	1.0996	2.1766	2.8237	2.8416	1.7823		1.7674	2.5642	3.1084	3.8696
H7	1.0996	2.1766	2.8237	2.8416	1.7823	1.7674		3.1084	2.5642	3.8696
H8	2.1940	1.1079	2.1199	3.1169	2.5394	2.5642	3.1084		1.7465	2.5022
H9	2.1940	1.1079	2.1199	3.1169	2.5394	3.1084	2.5642	1.7465		2.5022
H10	3.5538	2.2305	1.1254	2.0304	4.3908	3.8696	3.8696	2.5022	2.5022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.290	C1	C2	H8	111.914
C1	C2	H9	111.914	C2	C1	H5	111.137
C2	C1	H6	111.030	C2	C1	H7	111.030
C2	C3	O4	124.920	C2	C3	H10	114.705
C3	C2	H8	107.009	C3	C2	H9	107.009
O4	C3	H10	120.375	H5	C1	H6	108.260
H5	C1	H7	108.260	H6	C1	H7	106.967
H8	C2	H9	104.033

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.640
2	C	-0.504
3	C	0.097
4	O	-0.248
5	H	0.218
6	H	0.229
7	H	0.229
8	H	0.234
9	H	0.234
10	H	0.151

	x	y	z	Total
	-0.016	2.478	0.000	2.478
CHELPG
AIM
ESP

	x	y	z
x	6.219	-0.017	0.000
y	-0.017	6.216	0.000
z	0.000	0.000	4.370

<r²>	85.581
(<r²>)^1/2	9.251

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)