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	hartrees
Energy at 0K	-192.908405
Energy at 298.15K	-192.914625
HF Energy	-192.908405
Nuclear repulsion energy	117.574257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3058	14.76
2	A'	2990	2973	16.32
3	A'	2944	2927	24.15
4	A'	2758	2742	170.80
5	A'	1769	1759	140.31
6	A'	1423	1415	8.14
7	A'	1376	1368	9.48
8	A'	1350	1343	11.40
9	A'	1340	1332	5.28
10	A'	1304	1296	12.99
11	A'	1081	1075	11.43
12	A'	974	968	1.00
13	A'	847	842	24.92
14	A'	652	649	3.87
15	A'	247	246	7.99
16	A"	3073	3055	14.77
17	A"	2973	2956	8.05
18	A"	1413	1405	7.08
19	A"	1221	1214	0.16
20	A"	1090	1083	0.31
21	A"	867	862	3.10
22	A"	639	636	4.03
23	A"	233	232	0.15
24	A"	123	123	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.463	0.000
C2	0.000	0.915	0.000
C3	-1.001	-0.218	0.000
O4	-0.708	-1.401	0.000
H5	2.145	1.330	0.000
H6	1.677	-0.159	0.890
H7	1.677	-0.159	-0.890
H8	-0.242	1.559	0.879
H9	-0.242	1.559	-0.879
H10	-2.086	0.115	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5252	2.5505	2.8564	1.1073	1.1078	1.1078	2.2038	2.2038	3.5593
C2	1.5252		1.5124	2.4223	2.1850	2.1811	2.1811	1.1156	1.1156	2.2341
C3	2.5505	1.5124		1.2191	3.5068	2.8227	2.8227	2.1230	2.1230	1.1343
O4	2.8564	2.4223	1.2191		3.9495	2.8320	2.8320	3.1228	3.1228	2.0488
H5	1.1073	2.1850	3.5068	3.9495		1.7967	1.7967	2.5537	2.5537	4.4020
H6	1.1078	2.1811	2.8227	2.8320	1.7967		1.7797	2.5751	3.1238	3.8759
H7	1.1078	2.1811	2.8227	2.8320	1.7967	1.7797		3.1238	2.5751	3.8759
H8	2.2038	1.1156	2.1230	3.1228	2.5537	2.5751	3.1238		1.7571	2.5017
H9	2.2038	1.1156	2.1230	3.1228	2.5537	3.1238	2.5751	1.7571		2.5017
H10	3.5593	2.2341	1.1343	2.0488	4.4020	3.8759	3.8759	2.5017	2.5017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.206	C1	C2	H8	112.204
C1	C2	H9	112.204	C2	C1	H5	111.210
C2	C1	H6	110.875	C2	C1	H7	110.875
C2	C3	O4	124.598	C2	C3	H10	114.392
C3	C2	H8	106.800	C3	C2	H9	106.800
O4	C3	H10	121.010	H5	C1	H6	108.419
H5	C1	H7	108.419	H6	C1	H7	106.894
H8	C2	H9	103.915

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBE/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	-0.050
2	C	-0.115
3	C	0.118
4	O	-0.168
5	H	0.030
6	H	0.047
7	H	0.047
8	H	0.052
9	H	0.052
10	H	-0.013

	x	y	z	Total
	0.058	2.338	0.000	2.339
CHELPG
AIM
ESP

	x	y	z
x	6.213	0.011	0.000
y	0.011	6.086	0.000
z	0.000	0.000	4.278

<r²>	85.472
(<r²>)^1/2	9.245

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)