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	hartrees
Energy at 0K	-193.145344
Energy at 298.15K	-193.151654
HF Energy	-193.145344
Nuclear repulsion energy	118.125841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3012	22.60
2	A'	3068	2946	17.92
3	A'	3020	2900	25.85
4	A'	2894	2779	146.98
5	A'	1835	1763	137.53
6	A'	1530	1469	7.50
7	A'	1482	1423	12.55
8	A'	1448	1390	11.26
9	A'	1431	1375	3.25
10	A'	1383	1328	7.89
11	A'	1120	1076	15.83
12	A'	1010	970	1.06
13	A'	858	824	20.34
14	A'	674	647	5.58
15	A'	258	248	8.79
16	A"	3141	3016	22.51
17	A"	3044	2923	12.58
18	A"	1525	1464	5.87
19	A"	1292	1241	0.18
20	A"	1157	1111	0.04
21	A"	907	871	3.07
22	A"	679	652	3.02
23	A"	230	221	0.30
24	A"	131	126	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.457	0.000
C2	0.000	0.916	0.000
C3	-1.000	-0.217	0.000
O4	-0.711	-1.394	0.000
H5	2.135	1.316	0.000
H6	1.672	-0.154	0.881
H7	1.672	-0.154	-0.881
H8	-0.227	1.550	0.872
H9	-0.227	1.550	-0.872
H10	-2.068	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5268	2.5476	2.8504	1.0946	1.0942	1.0942	2.1880	2.1880	3.5424
C2	1.5268		1.5120	2.4171	2.1719	2.1721	2.1721	1.1014	1.1014	2.2228
C3	2.5476	1.5120		1.2114	3.4902	2.8147	2.8147	2.1167	2.1167	1.1146
O4	2.8504	2.4171	1.2114		3.9299	2.8272	2.8272	3.1077	3.1077	2.0196
H5	1.0946	2.1719	3.4902	3.9299		1.7756	1.7756	2.5286	2.5286	4.3750
H6	1.0942	2.1721	2.8147	2.8272	1.7756		1.7625	2.5515	3.0958	3.8512
H7	1.0942	2.1721	2.8147	2.8272	1.7756	1.7625		3.0958	2.5515	3.8512
H8	2.1880	1.1014	2.1167	3.1077	2.5286	2.5515	3.0958		1.7441	2.4991
H9	2.1880	1.1014	2.1167	3.1077	2.5286	3.0958	2.5515	1.7441		2.4991
H10	3.5424	2.2228	1.1146	2.0196	4.3750	3.8512	3.8512	2.4991	2.4991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.935	C1	C2	H8	111.691
C1	C2	H9	111.691	C2	C1	H5	110.820
C2	C1	H6	110.862	C2	C1	H7	110.862
C2	C3	O4	124.761	C2	C3	H10	114.775
C3	C2	H8	107.133	C3	C2	H9	107.133
O4	C3	H10	120.464	H5	C1	H6	108.439
H5	C1	H7	108.439	H6	C1	H7	107.300
H8	C2	H9	104.696

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYP/6-31G*

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	-0.436
2	C	-0.340
3	C	0.256
4	O	-0.381
5	H	0.145
6	H	0.164
7	H	0.164
8	H	0.163
9	H	0.163
10	H	0.103

	x	y	Total
	-0.046	2.545	2.546
CHELPG	-0.030	2.526	2.527
AIM	0.305	-1.745	1.771
ESP	-0.031	2.526	2.527

	x	y	z
x	5.484	0.014	0.000
y	0.014	5.650	0.000
z	0.000	0.000	3.953

<r²>	84.909
(<r²>)^1/2	9.215

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)