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	hartrees
Energy at 0K	-192.974585
Energy at 298.15K	-192.980764
HF Energy	-192.974585
Nuclear repulsion energy	117.911172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3055	15.42
2	A'	2984	2984	16.77
3	A'	2936	2936	24.87
4	A'	2769	2769	150.02
5	A'	1743	1743	161.38
6	A'	1446	1446	7.66
7	A'	1389	1389	15.92
8	A'	1366	1366	17.53
9	A'	1353	1353	0.30
10	A'	1308	1308	15.24
11	A'	1079	1079	11.57
12	A'	973	973	0.95
13	A'	833	833	26.14
14	A'	651	651	3.81
15	A'	242	242	7.96
16	A"	3054	3054	16.12
17	A"	2958	2958	5.72
18	A"	1438	1438	7.91
19	A"	1231	1231	0.30
20	A"	1097	1097	0.74
21	A"	868	868	1.65
22	A"	634	634	4.14
23	A"	216	216	0.57
24	A"	125	125	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.475	0.000
C2	0.000	0.908	0.000
C3	-0.998	-0.222	0.000
O4	-0.714	-1.404	0.000
H5	2.126	1.347	0.000
H6	1.688	-0.136	0.883
H7	1.688	-0.136	-0.883
H8	-0.244	1.543	0.872
H9	-0.244	1.543	-0.872
H10	-2.071	0.104	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5229	2.5544	2.8733	1.0975	1.0976	1.0976	2.1922	2.1922	3.5507
C2	1.5229		1.5073	2.4193	2.1711	2.1722	2.1722	1.1057	1.1057	2.2220
C3	2.5544	1.5073		1.2150	3.4957	2.8284	2.8284	2.1074	2.1074	1.1221
O4	2.8733	2.4193	1.2150		3.9540	2.8563	2.8563	3.1082	3.1082	2.0280
H5	1.0975	2.1711	3.4957	3.9540		1.7805	1.7805	2.5336	2.5336	4.3778
H6	1.0976	2.1722	2.8284	2.8563	1.7805		1.7663	2.5596	3.1034	3.8691
H7	1.0976	2.1722	2.8284	2.8563	1.7805	1.7663		3.1034	2.5596	3.8691
H8	2.1922	1.1057	2.1074	3.1082	2.5336	2.5596	3.1034		1.7436	2.4835
H9	2.1922	1.1057	2.1074	3.1082	2.5336	3.1034	2.5596	1.7436		2.4835
H10	3.5507	2.2220	1.1221	2.0280	4.3778	3.8691	3.8691	2.4835	2.4835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.915	C1	C2	H8	112.040
C1	C2	H9	112.040	C2	C1	H5	110.854
C2	C1	H6	110.941	C2	C1	H7	110.941
C2	C3	O4	125.082	C2	C3	H10	114.568
C3	C2	H8	106.496	C3	C2	H9	106.496
O4	C3	H10	120.349	H5	C1	H6	108.413
H5	C1	H7	108.413	H6	C1	H7	107.148
H8	C2	H9	104.080

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBE/daug-cc-pVTZ

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	-0.512
2	C	0.031
3	C	-0.157
4	O	-0.973
5	H	0.312
6	H	0.148
7	H	0.148
8	H	0.227
9	H	0.227
10	H	0.548

	x	y	z	Total
	0.092	2.695	0.000	2.697
CHELPG
AIM
ESP

	x	y	z
x	7.358	0.066	0.000
y	0.066	7.305	0.000
z	0.000	0.000	5.311

<r²>	85.803
(<r²>)^1/2	9.263

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)