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	hartrees
Energy at 0K	-193.140993
Energy at 298.15K	-193.147288
HF Energy	-193.140993
Nuclear repulsion energy	118.740218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2989	16.87
2	A'	3049	2919	16.63
3	A'	3009	2881	25.14
4	A'	2870	2747	129.67
5	A'	1825	1748	172.81
6	A'	1494	1430	8.27
7	A'	1441	1379	16.25
8	A'	1417	1356	18.31
9	A'	1403	1343	1.08
10	A'	1360	1302	11.86
11	A'	1112	1065	13.45
12	A'	1003	960	0.79
13	A'	858	822	24.24
14	A'	672	644	5.59
15	A'	249	238	8.55
16	A"	3124	2991	17.28
17	A"	3034	2904	6.59
18	A"	1486	1422	8.26
19	A"	1273	1219	0.15
20	A"	1140	1092	0.48
21	A"	900	861	1.69
22	A"	659	631	3.84
23	A"	224	214	0.67
24	A"	131	126	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.465	0.000
C2	0.000	0.905	0.000
C3	-0.993	-0.221	0.000
O4	-0.711	-1.389	0.000
H5	2.117	1.329	0.000
H6	1.676	-0.141	0.878
H7	1.676	-0.141	-0.878
H8	-0.237	1.535	0.867
H9	-0.237	1.535	-0.867
H10	-2.059	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5171	2.5397	2.8493	1.0904	1.0901	1.0901	2.1787	2.1787	3.5302
C2	1.5171		1.5011	2.4015	2.1594	2.1618	2.1618	1.0977	1.0977	2.2116
C3	2.5397	1.5011		1.2017	3.4753	2.8108	2.8108	2.0990	2.0990	1.1122
O4	2.8493	2.4015	1.2017		3.9230	2.8329	2.8329	3.0861	3.0861	2.0063
H5	1.0904	2.1594	3.4753	3.9230		1.7685	1.7685	2.5170	2.5170	4.3541
H6	1.0901	2.1618	2.8108	2.8329	1.7685		1.7551	2.5428	3.0840	3.8439
H7	1.0901	2.1618	2.8108	2.8329	1.7685	1.7551		3.0840	2.5428	3.8439
H8	2.1787	1.0977	2.0990	3.0861	2.5170	2.5428	3.0840		1.7349	2.4776
H9	2.1787	1.0977	2.0990	3.0861	2.5170	3.0840	2.5428	1.7349		2.4776
H10	3.5302	2.2116	1.1122	2.0063	4.3541	3.8439	3.8439	2.4776	2.4776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.586	C1	C2	H8	111.868
C1	C2	H9	111.868	C2	C1	H5	110.760
C2	C1	H6	110.964	C2	C1	H7	110.964
C2	C3	O4	125.007	C2	C3	H10	114.802
C3	C2	H8	106.707	C3	C2	H9	106.707
O4	C3	H10	120.192	H5	C1	H6	108.401
H5	C1	H7	108.401	H6	C1	H7	107.226
H8	C2	H9	104.423

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3PW91/6-311+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	-0.358
2	C	-0.099
3	C	0.272
4	O	-0.622
5	H	0.125
6	H	0.144
7	H	0.144
8	H	0.146
9	H	0.146
10	H	0.104

	x	y	z	Total
	0.013	2.778	0.000	2.778
CHELPG
AIM
ESP

	x	y	z
x	6.710	0.067	0.000
y	0.067	6.732	0.000
z	0.000	0.000	4.929

<r²>	84.610
(<r²>)^1/2	9.198

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)