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	hartrees
Energy at 0K	-36.539678
Energy at 298.15K	-36.545925
HF Energy	-36.539678
Nuclear repulsion energy	66.164824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3007	33.53
2	A'	3033	2940	24.11
3	A'	2995	2904	37.80
4	A'	2871	2783	158.21
5	A'	1774	1720	160.55
6	A'	1510	1464	8.48
7	A'	1467	1422	15.79
8	A'	1425	1382	12.30
9	A'	1406	1363	4.78
10	A'	1363	1321	7.72
11	A'	1100	1067	14.77
12	A'	989	959	1.22
13	A'	836	811	20.76
14	A'	659	639	5.97
15	A'	247	240	8.58
16	A"	3108	3013	35.64
17	A"	3019	2926	18.44
18	A"	1503	1457	7.31
19	A"	1275	1236	0.66
20	A"	1137	1103	0.30
21	A"	890	863	1.69
22	A"	664	643	3.07
23	A"	221	214	0.45
24	A"	125	121	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.470	0.469	0.000
C2	0.000	0.921	0.000
C3	-1.008	-0.222	0.000
O4	-0.720	-1.407	0.000
H5	2.141	1.337	0.000
H6	1.693	-0.141	0.883
H7	1.693	-0.141	-0.883
H8	-0.233	1.553	0.874
H9	-0.233	1.553	-0.874
H10	-2.079	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5380	2.5725	2.8838	1.0968	1.0960	1.0960	2.1993	2.1993	3.5685
C2	1.5380		1.5240	2.4370	2.1808	2.1846	2.1846	1.1031	1.1031	2.2369
C3	2.5725	1.5240		1.2195	3.5134	2.8422	2.8422	2.1249	2.1249	1.1170
O4	2.8838	2.4370	1.2195		3.9640	2.8641	2.8641	3.1244	3.1244	2.0256
H5	1.0968	2.1808	3.5134	3.9640		1.7789	1.7789	2.5383	2.5383	4.3985
H6	1.0960	2.1846	2.8422	2.8641	1.7789		1.7657	2.5642	3.1083	3.8806
H7	1.0960	2.1846	2.8422	2.8641	1.7789	1.7657		3.1083	2.5642	3.8806
H8	2.1993	1.1031	2.1249	3.1244	2.5383	2.5642	3.1083		1.7479	2.5095
H9	2.1993	1.1031	2.1249	3.1244	2.5383	3.1083	2.5642	1.7479		2.5095
H10	3.5685	2.2369	1.1170	2.0256	4.3985	3.8806	3.8806	2.5095	2.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.305	C1	C2	H8	111.699
C1	C2	H9	111.699	C2	C1	H5	110.611
C2	C1	H6	110.959	C2	C1	H7	110.959
C2	C3	O4	124.948	C2	C3	H10	114.899
C3	C2	H8	106.869	C3	C2	H9	106.869
O4	C3	H10	120.152	H5	C1	H6	108.435
H5	C1	H7	108.435	H6	C1	H7	107.325
H8	C2	H9	104.799

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYP/CEP-121G*

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	-0.530
2	C	-0.236
3	C	0.056
4	O	-0.257
5	H	0.167
6	H	0.174
7	H	0.174
8	H	0.173
9	H	0.173
10	H	0.106

	x	y	z	Total
	-0.061	2.719	0.000	2.720
CHELPG
AIM
ESP

	x	y	z
x	6.220	-0.050	0.000
y	-0.050	6.304	0.000
z	0.000	0.000	4.546

<r²>	72.756
(<r²>)^1/2	8.530

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)