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	hartrees
Energy at 0K	-191.309294
Energy at 298.15K	-191.315678
HF Energy	-190.874082
Nuclear repulsion energy	117.101276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3013	19.64
2	A'	3044	2950	12.87
3	A'	3022	2929	16.79
4	A'	2916	2826	121.20
5	A'	1682	1630	45.24
6	A'	1575	1526	6.21
7	A'	1539	1491	14.76
8	A'	1485	1439	7.54
9	A'	1447	1402	4.77
10	A'	1379	1336	10.19
11	A'	1120	1086	18.33
12	A'	1010	979	2.52
13	A'	832	807	17.04
14	A'	680	659	3.33
15	A'	273	265	9.53
16	A"	3113	3017	22.24
17	A"	3052	2958	7.52
18	A"	1578	1529	6.03
19	A"	1330	1289	0.34
20	A"	1182	1146	0.69
21	A"	936	907	1.50
22	A"	720	698	4.68
23	A"	234	226	0.61
24	A"	130	126	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.417	0.000
C2	0.000	0.953	0.000
C3	-1.015	-0.193	0.000
O4	-0.700	-1.398	0.000
H5	2.173	1.245	0.000
H6	1.626	-0.207	0.887
H7	1.626	-0.207	-0.887
H8	-0.191	1.582	0.885
H9	-0.191	1.582	-0.885
H10	-2.075	0.127	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5488	2.5417	2.8151	1.0982	1.0978	1.0978	2.2012	2.2012	3.5402
C2	1.5488		1.5308	2.4526	2.1929	2.1854	2.1854	1.1027	1.1027	2.2337
C3	2.5417	1.5308		1.2448	3.4975	2.7859	2.7859	2.1479	2.1479	1.1082
O4	2.8151	2.4526	1.2448		3.9038	2.7597	2.7597	3.1497	3.1497	2.0536
H5	1.0982	2.1929	3.4975	3.9038		1.7872	1.7872	2.5472	2.5472	4.3934
H6	1.0978	2.1854	2.7859	2.7597	1.7872		1.7740	2.5499	3.1054	3.8211
H7	1.0978	2.1854	2.7859	2.7597	1.7872	1.7740		3.1054	2.5499	3.8211
H8	2.2012	1.1027	2.1479	3.1497	2.5472	2.5499	3.1054		1.7709	2.5398
H9	2.2012	1.1027	2.1479	3.1497	2.5472	3.1054	2.5499	1.7709		2.5398
H10	3.5402	2.2337	1.1082	2.0536	4.3934	3.8211	3.8211	2.5398	2.5398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.244	C1	C2	H8	111.113
C1	C2	H9	111.113	C2	C1	H5	110.729
C2	C1	H6	110.169	C2	C1	H7	110.169
C2	C3	O4	123.838	C2	C3	H10	114.706
C3	C2	H8	108.188	C3	C2	H9	108.188
O4	C3	H10	121.455	H5	C1	H6	108.951
H5	C1	H7	108.951	H6	C1	H7	107.806
H8	C2	H9	106.821

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)