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	hartrees
Energy at 0K	-193.022998
Energy at 298.15K	-193.029361
HF Energy	-193.022998
Nuclear repulsion energy	117.936569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3171	22.06
2	A'	3083	3083	17.42
3	A'	3047	3047	35.09
4	A'	2986	2986	110.75
5	A'	1773	1773	110.07
6	A'	1546	1546	10.70
7	A'	1503	1503	21.27
8	A'	1476	1476	14.41
9	A'	1448	1448	5.73
10	A'	1400	1400	12.18
11	A'	1144	1144	17.82
12	A'	1054	1054	1.29
13	A'	884	884	20.19
14	A'	689	689	5.93
15	A'	270	270	10.51
16	A"	3172	3172	22.34
17	A"	3083	3083	10.18
18	A"	1550	1550	10.02
19	A"	1310	1310	0.31
20	A"	1175	1175	0.75
21	A"	932	932	2.54
22	A"	704	704	7.08
23	A"	227	227	0.29
24	A"	119	119	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.447	0.000
C2	0.000	0.921	0.000
C3	-1.002	-0.202	0.000
O4	-0.708	-1.398	0.000
H5	2.137	1.300	0.000
H6	1.661	-0.166	0.881
H7	1.661	-0.166	-0.881
H8	-0.213	1.554	0.874
H9	-0.213	1.554	-0.874
H10	-2.063	0.106	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5271	2.5386	2.8407	1.0937	1.0935	1.0935	2.1818	2.1818	3.5315
C2	1.5271		1.5054	2.4245	2.1704	2.1715	2.1715	1.1003	1.1003	2.2184
C3	2.5386	1.5054		1.2315	3.4802	2.8052	2.8052	2.1146	2.1146	1.1045
O4	2.8407	2.4245	1.2315		3.9206	2.8115	2.8115	3.1181	3.1181	2.0242
H5	1.0937	2.1704	3.4802	3.9206		1.7751	1.7751	2.5203	2.5203	4.3666
H6	1.0935	2.1715	2.8052	2.8115	1.7751		1.7619	2.5432	3.0902	3.8363
H7	1.0935	2.1715	2.8052	2.8115	1.7751	1.7619		3.0902	2.5432	3.8363
H8	2.1818	1.1003	2.1146	3.1181	2.5203	2.5432	3.0902		1.7489	2.5070
H9	2.1818	1.1003	2.1146	3.1181	2.5203	3.0902	2.5432	1.7489		2.5070
H10	3.5315	2.2184	1.1045	2.0242	4.3666	3.8363	3.8363	2.5070	2.5070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.682	C1	C2	H8	111.247
C1	C2	H9	111.247	C2	C1	H5	110.733
C2	C1	H6	110.827	C2	C1	H7	110.827
C2	C3	O4	124.418	C2	C3	H10	115.567
C3	C2	H8	107.475	C3	C2	H9	107.475
O4	C3	H10	120.015	H5	C1	H6	108.502
H5	C1	H7	108.502	H6	C1	H7	107.338
H8	C2	H9	105.266

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/6-31G

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	-0.460
2	C	-0.395
3	C	0.223
4	O	-0.393
5	H	0.158
6	H	0.178
7	H	0.178
8	H	0.187
9	H	0.187
10	H	0.139

	x	y	z	Total
	-0.143	2.948	0.000	2.951
CHELPG
AIM
ESP

	x	y	z
x	5.174	-0.067	0.000
y	-0.067	5.673	0.000
z	0.000	0.000	3.851

<r²>	84.861
(<r²>)^1/2	9.212

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)