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	hartrees
Energy at 0K	-192.908406
Energy at 298.15K	-192.914633
HF Energy	-192.908406
Nuclear repulsion energy	117.573233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3057	14.79
2	A'	2990	2972	16.30
3	A'	2944	2927	24.23
4	A'	2759	2743	170.65
5	A'	1768	1758	140.21
6	A'	1423	1415	8.17
7	A'	1375	1367	9.43
8	A'	1350	1342	11.44
9	A'	1340	1332	5.23
10	A'	1303	1296	13.05
11	A'	1082	1075	11.44
12	A'	974	968	0.99
13	A'	847	842	24.91
14	A'	652	648	3.88
15	A'	247	246	7.99
16	A"	3072	3054	14.77
17	A"	2972	2955	8.05
18	A"	1414	1406	7.05
19	A"	1221	1214	0.16
20	A"	1090	1083	0.31
21	A"	867	862	3.10
22	A"	639	635	4.04
23	A"	234	232	0.13
24	A"	127	127	0.89

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	-0.241	1.559	0.879
H9	-0.241	1.559	-0.879
H10	-2.086	0.115	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5253	2.5506	2.8563	1.1073	1.1078	1.1078	2.2037	2.2037	3.5594
C2	1.5253		1.5124	2.4222	2.1849	2.1813	2.1813	1.1156	1.1156	2.2341
C3	2.5506	1.5124		1.2191	3.5068	2.8230	2.8230	2.1232	2.1232	1.1342
O4	2.8563	2.4222	1.2191		3.9494	2.8322	2.8322	3.1229	3.1229	2.0488
H5	1.1073	2.1849	3.5068	3.9494		1.7967	1.7967	2.5533	2.5533	4.4020
H6	1.1078	2.1813	2.8230	2.8322	1.7967		1.7798	2.5751	3.1239	3.8762
H7	1.1078	2.1813	2.8230	2.8322	1.7967	1.7798		3.1239	2.5751	3.8762
H8	2.2037	1.1156	2.1232	3.1229	2.5533	2.5751	3.1239		1.7571	2.5020
H9	2.2037	1.1156	2.1232	3.1229	2.5533	3.1239	2.5751	1.7571		2.5020
H10	3.5594	2.2341	1.1342	2.0488	4.4020	3.8762	3.8762	2.5020	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.207	C1	C2	H8	112.190
C1	C2	H9	112.190	C2	C1	H5	111.195
C2	C1	H6	110.884	C2	C1	H7	110.884
C2	C3	O4	124.591	C2	C3	H10	114.401
C3	C2	H8	106.815	C3	C2	H9	106.815
O4	C3	H10	121.008	H5	C1	H6	108.414
H5	C1	H7	108.414	H6	C1	H7	106.902
H8	C2	H9	103.914

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBEultrafine/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	2.339	0.000	2.339
CHELPG
AIM
ESP

	x	y	z
x	6.212	0.011	0.000
y	0.011	6.086	0.000
z	0.000	0.000	4.278

<r²>	85.473
(<r²>)^1/2	9.245

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)