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	hartrees
Energy at 0K	-193.120544
Energy at 298.15K	-193.126861
HF Energy	-193.120544
Nuclear repulsion energy	118.433864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3028	17.97
2	A'	3075	2947	17.39
3	A'	3041	2914	27.09
4	A'	2912	2791	127.16
5	A'	1831	1755	174.09
6	A'	1477	1415	8.71
7	A'	1434	1374	10.27
8	A'	1408	1349	19.31
9	A'	1395	1337	5.81
10	A'	1362	1305	8.69
11	A'	1120	1074	11.58
12	A'	1006	964	0.97
13	A'	875	839	22.77
14	A'	673	645	6.18
15	A'	249	239	8.85
16	A"	3161	3029	18.88
17	A"	3073	2945	7.78
18	A"	1469	1408	7.78
19	A"	1271	1218	0.25
20	A"	1139	1091	0.57
21	A"	899	862	1.42
22	A"	659	632	3.78
23	A"	228	219	0.81
24	A"	135	129	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.468	0.000
C2	0.000	0.905	0.000
C3	-0.995	-0.220	0.000
O4	-0.711	-1.393	0.000
H5	2.119	1.339	0.000
H6	1.679	-0.141	0.883
H7	1.679	-0.141	-0.883
H8	-0.239	1.537	0.872
H9	-0.239	1.537	-0.872
H10	-2.065	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5178	2.5427	2.8542	1.0961	1.0959	1.0959	2.1835	2.1835	3.5379
C2	1.5178		1.5018	2.4061	2.1627	2.1661	2.1661	1.1028	1.1028	2.2175
C3	2.5427	1.5018		1.2075	3.4818	2.8165	2.8165	2.1014	2.1014	1.1167
O4	2.8542	2.4061	1.2075		3.9332	2.8384	2.8384	3.0931	3.0931	2.0147
H5	1.0961	2.1627	3.4818	3.9332		1.7784	1.7784	2.5220	2.5220	4.3642
H6	1.0959	2.1661	2.8165	2.8384	1.7784		1.7658	2.5482	3.0940	3.8540
H7	1.0959	2.1661	2.8165	2.8384	1.7784	1.7658		3.0940	2.5482	3.8540
H8	2.1835	1.1028	2.1014	3.0931	2.5220	2.5482	3.0940		1.7440	2.4827
H9	2.1835	1.1028	2.1014	3.0931	2.5220	3.0940	2.5482	1.7440		2.4827
H10	3.5379	2.2175	1.1167	2.0147	4.3642	3.8540	3.8540	2.4827	2.4827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.722	C1	C2	H8	111.893
C1	C2	H9	111.893	C2	C1	H5	110.629
C2	C1	H6	110.919	C2	C1	H7	110.919
C2	C3	O4	124.911	C2	C3	H10	114.951
C3	C2	H8	106.563	C3	C2	H9	106.563
O4	C3	H10	120.137	H5	C1	H6	108.455
H5	C1	H7	108.455	H6	C1	H7	107.350
H8	C2	H9	104.507

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: mPW1PW91/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	0.484
2	C	0.182
3	C	0.611
4	O	-0.512
5	H	-0.112
6	H	-0.108
7	H	-0.108
8	H	-0.122
9	H	-0.122
10	H	-0.192

	x	y	z
x	6.802	0.053	0.000
y	0.053	6.836	0.000
z	0.000	0.000	5.027

<r²>	84.940
(<r²>)^1/2	9.216

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)