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	hartrees
Energy at 0K	-192.723371
Energy at 298.15K	-192.729768
HF Energy	-192.017483
Nuclear repulsion energy	118.649778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3041	17.24
2	A'	3100	2954	16.07
3	A'	3076	2930	21.38
4	A'	2962	2822	125.63
5	A'	1770	1686	103.42
6	A'	1522	1450	8.03
7	A'	1480	1410	9.30
8	A'	1454	1386	14.49
9	A'	1440	1372	1.75
10	A'	1392	1326	9.66
11	A'	1139	1085	12.01
12	A'	1021	973	1.04
13	A'	878	836	20.61
14	A'	682	649	5.50
15	A'	264	252	7.69
16	A"	3194	3042	18.49
17	A"	3118	2971	7.72
18	A"	1519	1447	6.88
19	A"	1296	1235	0.71
20	A"	1165	1110	0.60
21	A"	917	873	1.26
22	A"	685	653	2.02
23	A"	249	237	0.19
24	A"	133	126	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.453	0.000
C2	0.000	0.915	0.000
C3	-0.995	-0.211	0.000
O4	-0.703	-1.390	0.000
H5	2.120	1.307	0.000
H6	1.656	-0.155	0.877
H7	1.656	-0.155	-0.877
H8	-0.225	1.538	0.871
H9	-0.225	1.538	-0.871
H10	-2.057	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5176	2.5296	2.8311	1.0884	1.0880	1.0880	2.1740	2.1740	3.5203
C2	1.5176		1.5031	2.4103	2.1564	2.1580	2.1580	1.0943	1.0943	2.2129
C3	2.5296	1.5031		1.2147	3.4659	2.7929	2.7929	2.1005	2.1005	1.1061
O4	2.8311	2.4103	1.2147		3.9049	2.8034	2.8034	3.0923	3.0923	2.0126
H5	1.0884	2.1564	3.4659	3.9049		1.7674	1.7674	2.5126	2.5126	4.3486
H6	1.0880	2.1580	2.7929	2.8034	1.7674		1.7542	2.5307	3.0759	3.8234
H7	1.0880	2.1580	2.7929	2.8034	1.7674	1.7542		3.0759	2.5307	3.8234
H8	2.1740	1.0943	2.1005	3.0923	2.5126	2.5307	3.0759		1.7424	2.4871
H9	2.1740	1.0943	2.1005	3.0923	2.5126	3.0759	2.5307	1.7424		2.4871
H10	3.5203	2.2129	1.1061	2.0126	4.3486	3.8234	3.8234	2.4871	2.4871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.740	C1	C2	H8	111.657
C1	C2	H9	111.657	C2	C1	H5	110.599
C2	C1	H6	110.754	C2	C1	H7	110.754
C2	C3	O4	124.625	C2	C3	H10	115.174
C3	C2	H8	106.881	C3	C2	H9	106.881
O4	C3	H10	120.202	H5	C1	H6	108.598
H5	C1	H7	108.598	H6	C1	H7	107.440
H8	C2	H9	105.527

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)