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	hartrees
Energy at 0K	-36.550233
Energy at 298.15K	-36.556481
HF Energy	-36.550233
Nuclear repulsion energy	66.427105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3135	36.50
2	A'	3064	3064	22.89
3	A'	3039	3039	39.03
4	A'	2913	2913	152.41
5	A'	1813	1813	172.24
6	A'	1512	1512	9.66
7	A'	1472	1472	13.70
8	A'	1436	1436	14.89
9	A'	1415	1415	6.30
10	A'	1380	1380	7.54
11	A'	1117	1117	13.78
12	A'	1003	1003	1.16
13	A'	857	857	21.46
14	A'	665	665	6.99
15	A'	256	256	9.10
16	A"	3143	3143	38.07
17	A"	3071	3071	16.98
18	A"	1516	1516	8.16
19	A"	1285	1285	0.59
20	A"	1145	1145	0.34
21	A"	897	897	1.76
22	A"	659	659	3.24
23	A"	224	224	0.21
24	A"	106	106	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.461	0.460	0.000
C2	0.000	0.921	0.000
C3	-1.004	-0.219	0.000
O4	-0.713	-1.398	0.000
H5	2.137	1.322	0.000
H6	1.678	-0.151	0.882
H7	1.678	-0.151	-0.882
H8	-0.229	1.549	0.874
H9	-0.229	1.549	-0.874
H10	-2.074	0.093	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5325	2.5576	2.8604	1.0956	1.0947	1.0947	2.1927	2.1927	3.5541
C2	1.5325		1.5196	2.4263	2.1746	2.1775	2.1775	1.1007	1.1007	2.2329
C3	2.5576	1.5196		1.2139	3.4994	2.8240	2.8240	2.1201	2.1201	1.1142
O4	2.8604	2.4263	1.2139		3.9403	2.8374	2.8374	3.1123	3.1123	2.0183
H5	1.0956	2.1746	3.4994	3.9403		1.7776	1.7776	2.5325	2.5325	4.3867
H6	1.0947	2.1775	2.8240	2.8374	1.7776		1.7648	2.5542	3.1000	3.8613
H7	1.0947	2.1775	2.8240	2.8374	1.7776	1.7648		3.1000	2.5542	3.8613
H8	2.1927	1.1007	2.1201	3.1123	2.5325	2.5542	3.1000		1.7486	2.5079
H9	2.1927	1.1007	2.1201	3.1123	2.5325	3.1000	2.5542	1.7486		2.5079
H10	3.5541	2.2329	1.1142	2.0183	4.3867	3.8613	3.8613	2.5079	2.5079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.852	C1	C2	H8	111.709
C1	C2	H9	111.709	C2	C1	H5	110.576
C2	C1	H6	110.861	C2	C1	H7	110.861
C2	C3	O4	124.774	C2	C3	H10	115.076
C3	C2	H8	106.928	C3	C2	H9	106.928
O4	C3	H10	120.150	H5	C1	H6	108.503
H5	C1	H7	108.503	H6	C1	H7	107.433
H8	C2	H9	105.182

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/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	-0.564
2	C	-0.283
3	C	0.071
4	O	-0.274
5	H	0.181
6	H	0.186
7	H	0.186
8	H	0.188
9	H	0.188
10	H	0.121

	x	y	z	Total
	-0.119	2.782	0.000	2.784
CHELPG
AIM
ESP

	x	y	z
x	6.009	-0.069	0.000
y	-0.069	6.183	0.000
z	0.000	0.000	4.502

<r²>	71.971
(<r²>)^1/2	8.484

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)