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	hartrees
Energy at 0K	-35.902073
Energy at 298.15K	-35.908362
HF Energy	-35.545198
Nuclear repulsion energy	64.831913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3041	48.59
2	A'	3047	2944	18.86
3	A'	3033	2930	76.57
4	A'	2986	2886	128.52
5	A'	1587	1533	52.15
6	A'	1528	1477	6.14
7	A'	1497	1446	17.88
8	A'	1459	1410	7.54
9	A'	1405	1358	3.68
10	A'	1380	1333	6.13
11	A'	1122	1084	13.27
12	A'	1026	992	1.23
13	A'	856	827	14.62
14	A'	651	629	6.18
15	A'	251	243	8.99
16	A"	3156	3050	57.01
17	A"	3087	2983	25.78
18	A"	1522	1471	6.85
19	A"	1292	1248	0.92
20	A"	1155	1116	2.49
21	A"	897	867	0.98
22	A"	698	675	7.62
23	A"	220	213	0.44
24	A"	131	127	4.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.461	0.000
C2	0.000	0.953	0.000
C3	-1.031	-0.202	0.000
O4	-0.722	-1.445	0.000
H5	2.176	1.334	0.000
H6	1.696	-0.160	0.895
H7	1.696	-0.160	-0.895
H8	-0.212	1.588	0.892
H9	-0.212	1.588	-0.892
H10	-2.110	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5669	2.6046	2.9180	1.1108	1.1093	1.1093	2.2255	2.2255	3.6163
C2	1.5669		1.5487	2.5044	2.2085	2.2176	2.2176	1.1151	1.1151	2.2777
C3	2.6046	1.5487		1.2804	3.5554	2.8709	2.8709	2.1614	2.1614	1.1196
O4	2.9180	2.5044	1.2804		4.0142	2.8811	2.8811	3.2019	3.2019	2.0740
H5	1.1108	2.2085	3.5554	4.0142		1.8057	1.8057	2.5612	2.5612	4.4608
H6	1.1093	2.2176	2.8709	2.8811	1.8057		1.7903	2.5873	3.1447	3.9188
H7	1.1093	2.2176	2.8709	2.8811	1.8057	1.7903		3.1447	2.5873	3.9188
H8	2.2255	1.1151	2.1614	3.2019	2.5612	2.5873	3.1447		1.7845	2.5740
H9	2.2255	1.1151	2.1614	3.2019	2.5612	3.1447	2.5873	1.7845		2.5740
H10	3.6163	2.2777	1.1196	2.0740	4.4608	3.9188	3.9188	2.5740	2.5740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.441	C1	C2	H8	111.033
C1	C2	H9	111.033	C2	C1	H5	109.966
C2	C1	H6	110.760	C2	C1	H7	110.760
C2	C3	O4	124.284	C2	C3	H10	116.290
C3	C2	H8	107.344	C3	C2	H9	107.344
O4	C3	H10	119.426	H5	C1	H6	108.843
H5	C1	H7	108.843	H6	C1	H7	107.601
H8	C2	H9	106.291

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)