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	hartrees
Energy at 0K	-36.467558
Energy at 298.15K	-36.473795
HF Energy	-36.467558
Nuclear repulsion energy	65.483343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3036	49.86
2	A'	3051	2954	24.76
3	A'	3020	2924	59.64
4	A'	2941	2848	141.13
5	A'	1674	1621	114.97
6	A'	1512	1464	10.73
7	A'	1470	1423	25.27
8	A'	1433	1388	12.78
9	A'	1396	1352	5.23
10	A'	1362	1319	9.64
11	A'	1114	1079	14.71
12	A'	1020	988	1.75
13	A'	853	826	17.77
14	A'	656	636	5.87
15	A'	247	239	10.24
16	A"	3143	3044	57.76
17	A"	3055	2959	25.72
18	A"	1503	1456	9.66
19	A"	1271	1231	0.77
20	A"	1131	1095	2.76
21	A"	891	863	1.57
22	A"	681	660	11.47
23	A"	210	204	1.05
24	A"	122	118	3.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.476	0.466	0.000
C2	0.000	0.938	0.000
C3	-1.016	-0.210	0.000
O4	-0.721	-1.429	0.000
H5	2.160	1.332	0.000
H6	1.691	-0.152	0.888
H7	1.691	-0.152	-0.888
H8	-0.222	1.572	0.882
H9	-0.222	1.572	-0.882
H10	-2.091	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5500	2.5830	2.9018	1.1038	1.1025	1.1025	2.2106	2.2106	3.5861
C2	1.5500		1.5332	2.4744	2.1960	2.1986	2.1986	1.1090	1.1090	2.2530
C3	2.5830	1.5332		1.2544	3.5314	2.8497	2.8497	2.1415	2.1415	1.1177
O4	2.9018	2.4744	1.2544		3.9910	2.8700	2.8700	3.1680	3.1680	2.0516
H5	1.1038	2.1960	3.5314	3.9910		1.7919	1.7919	2.5516	2.5516	4.4266
H6	1.1025	2.1986	2.8497	2.8700	1.7919		1.7753	2.5752	3.1246	3.8925
H7	1.1025	2.1986	2.8497	2.8700	1.7919	1.7753		3.1246	2.5752	3.8925
H8	2.2106	1.1090	2.1415	3.1680	2.5516	2.5752	3.1246		1.7640	2.5383
H9	2.2106	1.1090	2.1415	3.1680	2.5516	3.1246	2.5752	1.7640		2.5383
H10	3.5861	2.2530	1.1177	2.0516	4.4266	3.8925	3.8925	2.5383	2.5383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.803	C1	C2	H8	111.399
C1	C2	H9	111.399	C2	C1	H5	110.559
C2	C1	H6	110.842	C2	C1	H7	110.842
C2	C3	O4	124.854	C2	C3	H10	115.509
C3	C2	H8	107.198	C3	C2	H9	107.198
O4	C3	H10	119.636	H5	C1	H6	108.623
H5	C1	H7	108.623	H6	C1	H7	107.249
H8	C2	H9	105.370

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYP/CEP-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	-0.474
2	C	-0.074
3	C	-0.248
4	O	-0.116
5	H	0.155
6	H	0.158
7	H	0.158
8	H	0.137
9	H	0.137
10	H	0.167

	x	y	z	Total
	-0.193	3.298	0.000	3.303
CHELPG
AIM
ESP

	x	y	z
x	5.297	0.049	0.000
y	0.049	5.751	0.000
z	0.000	0.000	3.807

<r²>	73.549
(<r²>)^1/2	8.576

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)