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	hartrees
Energy at 0K	-193.171224
Energy at 298.15K	-193.177534
HF Energy	-193.171224
Nuclear repulsion energy	117.933547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3029	19.87
2	A'	3049	2958	18.17
3	A'	3010	2920	27.87
4	A'	2878	2793	131.32
5	A'	1794	1741	171.53
6	A'	1473	1429	8.13
7	A'	1429	1387	11.56
8	A'	1404	1362	18.86
9	A'	1390	1349	1.70
10	A'	1352	1312	9.00
11	A'	1107	1074	12.71
12	A'	999	970	0.97
13	A'	855	829	22.47
14	A'	667	647	6.11
15	A'	251	244	8.63
16	A"	3124	3031	21.12
17	A"	3034	2944	9.41
18	A"	1466	1423	7.01
19	A"	1266	1228	0.34
20	A"	1134	1100	0.52
21	A"	894	867	1.29
22	A"	661	641	3.17
23	A"	227	220	0.64
24	A"	139	135	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.463	0.472	0.000
C2	0.000	0.908	0.000
C3	-1.000	-0.222	0.000
O4	-0.717	-1.400	0.000
H5	2.124	1.348	0.000
H6	1.691	-0.136	0.885
H7	1.691	-0.136	-0.885
H8	-0.238	1.540	0.874
H9	-0.238	1.540	-0.874
H10	-2.072	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5262	2.5585	2.8733	1.0979	1.0975	1.0975	2.1903	2.1903	3.5541
C2	1.5262		1.5090	2.4172	2.1696	2.1753	2.1753	1.1045	1.1045	2.2248
C3	2.5585	1.5090		1.2119	3.4967	2.8338	2.8338	2.1093	2.1093	1.1182
O4	2.8733	2.4172	1.2119		3.9530	2.8597	2.8597	3.1047	3.1047	2.0194
H5	1.0979	2.1696	3.4967	3.9530		1.7813	1.7813	2.5265	2.5265	4.3787
H6	1.0975	2.1753	2.8338	2.8597	1.7813		1.7692	2.5557	3.1022	3.8722
H7	1.0975	2.1753	2.8338	2.8597	1.7813	1.7692		3.1022	2.5557	3.8722
H8	2.1903	1.1045	2.1093	3.1047	2.5265	2.5557	3.1022		1.7477	2.4915
H9	2.1903	1.1045	2.1093	3.1047	2.5265	3.1022	2.5557	1.7477		2.4915
H10	3.5541	2.2248	1.1182	2.0194	4.3787	3.8722	3.8722	2.4915	2.4915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.905	C1	C2	H8	111.730
C1	C2	H9	111.730	C2	C1	H5	110.477
C2	C1	H6	110.954	C2	C1	H7	110.954
C2	C3	O4	124.984	C2	C3	H10	114.922
C3	C2	H8	106.597	C3	C2	H9	106.597
O4	C3	H10	120.094	H5	C1	H6	108.465
H5	C1	H7	108.465	H6	C1	H7	107.418
H8	C2	H9	104.589

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.888
2	C	0.595
3	C	0.694
4	O	-0.469
5	H	-0.259
6	H	-0.251
7	H	-0.251
8	H	-0.304
9	H	-0.304
10	H	-0.338

	x	y	z	Total
	0.005	2.811	0.000	2.811
CHELPG
AIM
ESP

	x	y	z
x	6.964	0.052	0.000
y	0.052	6.995	0.000
z	0.000	0.000	5.128

<r²>	85.874
(<r²>)^1/2	9.267

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)