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	hartrees
Energy at 0K	-193.098694
Energy at 298.15K	-193.104903
HF Energy	-193.098694
Nuclear repulsion energy	118.057641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3022	22.78
2	A'	2992	2953	21.62
3	A'	2944	2906	30.52
4	A'	2775	2739	165.05
5	A'	1757	1734	168.16
6	A'	1472	1453	6.72
7	A'	1415	1396	17.79
8	A'	1390	1372	13.78
9	A'	1377	1359	0.93
10	A'	1326	1308	12.26
11	A'	1084	1070	13.22
12	A'	982	969	1.17
13	A'	827	816	25.85
14	A'	657	648	4.23
15	A'	249	246	7.92
16	A"	3064	3024	23.85
17	A"	2966	2927	10.04
18	A"	1464	1445	7.06
19	A"	1249	1233	0.27
20	A"	1113	1099	0.47
21	A"	880	868	1.61
22	A"	644	635	3.03
23	A"	213	210	0.47
24	A"	119	117	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	0.474	0.000
C2	0.000	0.908	0.000
C3	-0.997	-0.225	0.000
O4	-0.717	-1.401	0.000
H5	2.124	1.345	0.000
H6	1.688	-0.133	0.881
H7	1.688	-0.133	-0.881
H8	-0.241	1.539	0.870
H9	-0.241	1.539	-0.870
H10	-2.067	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5252	2.5571	2.8755	1.0936	1.0932	1.0932	2.1890	2.1890	3.5490
C2	1.5252		1.5094	2.4182	2.1682	2.1699	2.1699	1.1014	1.1014	2.2187
C3	2.5571	1.5094		1.2094	3.4938	2.8277	2.8277	2.1073	2.1073	1.1185
O4	2.8755	2.4182	1.2094		3.9516	2.8583	2.8583	3.1033	3.1033	2.0205
H5	1.0936	2.1682	3.4938	3.9516		1.7748	1.7748	2.5271	2.5271	4.3714
H6	1.0932	2.1699	2.8277	2.8583	1.7748		1.7612	2.5530	3.0954	3.8642
H7	1.0932	2.1699	2.8277	2.8583	1.7748	1.7612		3.0954	2.5530	3.8642
H8	2.1890	1.1014	2.1073	3.1033	2.5271	2.5530	3.0954		1.7395	2.4813
H9	2.1890	1.1014	2.1073	3.1033	2.5271	3.0954	2.5530	1.7395		2.4813
H10	3.5490	2.2187	1.1185	2.0205	4.3714	3.8642	3.8642	2.4813	2.4813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.843	C1	C2	H8	111.890
C1	C2	H9	111.890	C2	C1	H5	110.697
C2	C1	H6	110.855	C2	C1	H7	110.855
C2	C3	O4	125.241	C2	C3	H10	114.373
C3	C2	H8	106.592	C3	C2	H9	106.592
O4	C3	H10	120.386	H5	C1	H6	108.504
H5	C1	H7	108.504	H6	C1	H7	107.315
H8	C2	H9	104.308

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.341
2	C	-0.014
3	C	0.219
4	O	-0.601
5	H	0.116
6	H	0.130
7	H	0.130
8	H	0.134
9	H	0.134
10	H	0.094

	x	y	z	Total
	0.070	2.709	0.000	2.710
CHELPG
AIM
ESP

	x	y	z
x	7.075	0.081	0.000
y	0.081	7.072	0.000
z	0.000	0.000	5.101

<r²>	85.676
(<r²>)^1/2	9.256

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)