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	hartrees
Energy at 0K	-192.872997
Energy at 298.15K	-192.879368
HF Energy	-192.872997
Nuclear repulsion energy	118.072917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3036	19.20
2	A'	3084	2950	16.19
3	A'	3042	2910	35.15
4	A'	2982	2852	110.00
5	A'	1764	1688	108.21
6	A'	1545	1478	10.92
7	A'	1497	1432	23.04
8	A'	1468	1404	15.17
9	A'	1445	1383	5.74
10	A'	1393	1333	12.40
11	A'	1146	1096	16.60
12	A'	1052	1007	1.46
13	A'	892	853	21.01
14	A'	688	658	5.20
15	A'	264	253	10.32
16	A"	3174	3036	19.65
17	A"	3075	2942	8.55
18	A"	1540	1473	10.13
19	A"	1305	1248	0.25
20	A"	1172	1121	0.78
21	A"	929	889	2.74
22	A"	706	676	7.59
23	A"	227	217	0.54
24	A"	128	122	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.447	0.000
C2	0.000	0.919	0.000
C3	-1.000	-0.200	0.000
O4	-0.705	-1.397	0.000
H5	2.136	1.297	0.000
H6	1.656	-0.168	0.880
H7	1.656	-0.168	-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		1.5221	2.5310	2.8348	1.0937	1.0939	1.0939	2.1804	2.1804	3.5245
C2	1.5221		1.5005	2.4213	2.1690	2.1675	2.1675	1.1015	1.1015	2.2141
C3	2.5310	1.5005		1.2329	3.4745	2.7978	2.7978	2.1113	2.1113	1.1059
O4	2.8348	2.4213	1.2329		3.9156	2.8039	2.8039	3.1176	3.1176	2.0275
H5	1.0937	2.1690	3.4745	3.9156		1.7751	1.7751	2.5214	2.5214	4.3614
H6	1.0939	2.1675	2.7978	2.8039	1.7751		1.7599	2.5441	3.0895	3.8300
H7	1.0939	2.1675	2.7978	2.8039	1.7751	1.7599		3.0895	2.5441	3.8300
H8	2.1804	1.1015	2.1113	3.1176	2.5214	2.5441	3.0895		1.7457	2.5012
H9	2.1804	1.1015	2.1113	3.1176	2.5214	3.0895	2.5441	1.7457		2.5012
H10	3.5245	2.2141	1.1059	2.0275	4.3614	3.8300	3.8300	2.5012	2.5012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.725	C1	C2	H8	111.415
C1	C2	H9	111.415	C2	C1	H5	110.968
C2	C1	H6	110.841	C2	C1	H7	110.841
C2	C3	O4	124.417	C2	C3	H10	115.479
C3	C2	H8	107.484	C3	C2	H9	107.484
O4	C3	H10	120.104	H5	C1	H6	108.474
H5	C1	H7	108.474	H6	C1	H7	107.115
H8	C2	H9	104.824

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/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	-0.479
2	C	-0.410
3	C	0.224
4	O	-0.393
5	H	0.163
6	H	0.184
7	H	0.184
8	H	0.194
9	H	0.194
10	H	0.139

	x	y	z	Total
	-0.105	2.908	0.000	2.910
CHELPG
AIM
ESP

	x	y	z
x	5.212	-0.051	0.000
y	-0.051	5.699	0.000
z	0.000	0.000	3.834

<r²>	84.661
(<r²>)^1/2	9.201

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)