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	hartrees
Energy at 0K	-192.568557
Energy at 298.15K	-192.574917
HF Energy	-191.949209
Nuclear repulsion energy	118.009214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3146	3026
2	A'	3069	2952
3	A'	3032	2917
4	A'	2934	2823
5	A'	1799	1731
6	A'	1542	1483
7	A'	1508	1451
8	A'	1464	1408
9	A'	1438	1384
10	A'	1403	1350
11	A'	1137	1094
12	A'	1024	985
13	A'	881	848
14	A'	676	651
15	A'	268	258
16	A"	3152	3033
17	A"	3064	2948
18	A"	1539	1481
19	A"	1304	1255
20	A"	1170	1125
21	A"	912	877
22	A"	694	667
23	A"	235	226
24	A"	134	129

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.443	0.000
C2	0.000	0.926	0.000
C3	-1.003	-0.207	0.000
O4	-0.702	-1.392	0.000
H5	2.141	1.294	0.000
H6	1.652	-0.173	0.884
H7	1.652	-0.173	-0.884
H8	-0.216	1.559	0.877
H9	-0.216	1.559	-0.877
H10	-2.074	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5270	2.5362	2.8265	1.0972	1.0963	1.0963	2.1879	2.1879	3.5389
C2	1.5270		1.5129	2.4215	2.1721	2.1717	2.1717	1.1031	1.1031	2.2321
C3	2.5362	1.5129		1.2227	3.4836	2.7981	2.7981	2.1230	2.1230	1.1136
O4	2.8265	2.4215	1.2227		3.9106	2.7937	2.7937	3.1166	3.1166	2.0266
H5	1.0972	2.1721	3.4836	3.9106		1.7814	1.7814	2.5285	2.5285	4.3802
H6	1.0963	2.1717	2.7981	2.7937	1.7814		1.7683	2.5472	3.0967	3.8383
H7	1.0963	2.1717	2.7981	2.7937	1.7814	1.7683		3.0967	2.5472	3.8383
H8	2.1879	1.1031	2.1230	3.1166	2.5285	2.5472	3.0967		1.7539	2.5198
H9	2.1879	1.1031	2.1230	3.1166	2.5285	3.0967	2.5472	1.7539		2.5198
H10	3.5389	2.2321	1.1136	2.0266	4.3802	3.8383	3.8383	2.5198	2.5198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.086	C1	C2	H8	111.560
C1	C2	H9	111.560	C2	C1	H5	110.659
C2	C1	H6	110.684	C2	C1	H7	110.684
C2	C3	O4	124.202	C2	C3	H10	115.550
C3	C2	H8	107.457	C3	C2	H9	107.457
O4	C3	H10	120.248	H5	C1	H6	108.607
H5	C1	H7	108.607	H6	C1	H7	107.505
H8	C2	H9	105.299

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD(T)/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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All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: CCSD(T)/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)