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	hartrees
Energy at 0K	-36.478875
Energy at 298.15K	-36.485154
HF Energy	-36.478875
Nuclear repulsion energy	65.722784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3013	36.59
2	A'	3005	2929	22.02
3	A'	2972	2897	57.19
4	A'	2905	2831	119.72
5	A'	1678	1635	121.06
6	A'	1523	1484	9.88
7	A'	1483	1445	25.74
8	A'	1439	1402	11.98
9	A'	1406	1370	6.64
10	A'	1363	1329	8.55
11	A'	1112	1084	15.16
12	A'	1018	992	1.66
13	A'	846	825	19.11
14	A'	658	641	6.41
15	A'	249	243	9.70
16	A"	3098	3019	40.34
17	A"	3004	2928	19.15
18	A"	1514	1476	9.16
19	A"	1276	1243	0.85
20	A"	1145	1116	1.12
21	A"	897	874	1.66
22	A"	690	672	5.93
23	A"	213	208	0.65
24	A"	117	114	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.474	0.468	0.000
C2	0.000	0.930	0.000
C3	-1.016	-0.210	0.000
O4	-0.719	-1.425	0.000
H5	2.148	1.333	0.000
H6	1.693	-0.144	0.883
H7	1.693	-0.144	-0.883
H8	-0.222	1.563	0.876
H9	-0.222	1.563	-0.876
H10	-2.084	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5448	2.5804	2.8966	1.0972	1.0963	1.0963	2.2014	2.2014	3.5776
C2	1.5448		1.5268	2.4620	2.1859	2.1905	2.1905	1.1038	1.1038	2.2446
C3	2.5804	1.5268		1.2507	3.5204	2.8495	2.8495	2.1310	2.1310	1.1116
O4	2.8966	2.4620	1.2507		3.9784	2.8695	2.8695	3.1532	3.1532	2.0445
H5	1.0972	2.1859	3.5204	3.9784		1.7806	1.7806	2.5379	2.5379	4.4095
H6	1.0963	2.1905	2.8495	2.8695	1.7806		1.7657	2.5659	3.1109	3.8862
H7	1.0963	2.1905	2.8495	2.8695	1.7806	1.7657		3.1109	2.5659	3.8862
H8	2.2014	1.1038	2.1310	3.1532	2.5379	2.5659	3.1109		1.7522	2.5268
H9	2.2014	1.1038	2.1310	3.1532	2.5379	3.1109	2.5659	1.7522		2.5268
H10	3.5776	2.2446	1.1116	2.0445	4.4095	3.8862	3.8862	2.5268	2.5268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.301	C1	C2	H8	111.348
C1	C2	H9	111.348	C2	C1	H5	110.506
C2	C1	H6	110.934	C2	C1	H7	110.934
C2	C3	O4	124.552	C2	C3	H10	115.693
C3	C2	H8	107.117	C3	C2	H9	107.117
O4	C3	H10	119.755	H5	C1	H6	108.537
H5	C1	H7	108.537	H6	C1	H7	107.284
H8	C2	H9	105.070

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	-0.475
2	C	-0.240
3	C	-0.012
4	O	-0.161
5	H	0.147
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.095

	x	y	z	Total
	-0.106	3.073	0.000	3.075
CHELPG
AIM
ESP

	x	y	z
x	5.916	-0.097	0.000
y	-0.097	6.333	0.000
z	0.000	0.000	4.415

<r²>	73.485
(<r²>)^1/2	8.572

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)