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	hartrees
Energy at 0K	-192.828554
Energy at 298.15K	-192.834917
HF Energy	-192.036784
Nuclear repulsion energy	118.978525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3021	13.03
2	A'	3093	2934	14.73
3	A'	3065	2907	19.01
4	A'	2956	2803	114.55
5	A'	1770	1679	109.62
6	A'	1516	1437	7.18
7	A'	1461	1386	14.42
8	A'	1429	1356	13.38
9	A'	1414	1341	1.28
10	A'	1374	1303	9.84
11	A'	1128	1070	11.78
12	A'	1012	960	0.85
13	A'	880	834	21.15
14	A'	673	638	5.85
15	A'	258	245	8.12
16	A"	3186	3021	13.16
17	A"	3107	2947	5.13
18	A"	1510	1432	7.42
19	A"	1290	1224	0.31
20	A"	1150	1091	0.73
21	A"	905	858	1.14
22	A"	673	638	3.17
23	A"	234	222	0.48
24	A"	142	135	2.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.441	0.446	0.000
C2	0.000	0.915	0.000
C3	-0.994	-0.208	0.000
O4	-0.698	-1.382	0.000
H5	2.121	1.292	0.000
H6	1.645	-0.164	0.875
H7	1.645	-0.164	-0.875
H8	-0.225	1.540	0.868
H9	-0.225	1.540	-0.868
H10	-2.055	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5151	2.5207	2.8134	1.0863	1.0862	1.0862	2.1735	2.1735	3.5130
C2	1.5151		1.4995	2.4011	2.1546	2.1534	2.1534	1.0928	1.0928	2.2113
C3	2.5207	1.4995		1.2115	3.4576	2.7808	2.7808	2.0971	2.0971	1.1046
O4	2.8134	2.4011	1.2115		3.8862	2.7820	2.7820	3.0847	3.0847	2.0091
H5	1.0863	2.1546	3.4576	3.8862		1.7646	1.7646	2.5139	2.5139	4.3437
H6	1.0862	2.1534	2.7808	2.7820	1.7646		1.7503	2.5300	3.0723	3.8115
H7	1.0862	2.1534	2.7808	2.7820	1.7646	1.7503		3.0723	2.5300	3.8115
H8	2.1735	1.0928	2.0971	3.0847	2.5139	2.5300	3.0723		1.7358	2.4857
H9	2.1735	1.0928	2.0971	3.0847	2.5139	3.0723	2.5300	1.7358		2.4857
H10	3.5130	2.2113	1.1046	2.0091	4.3437	3.8115	3.8115	2.4857	2.4857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.480	C1	C2	H8	111.890
C1	C2	H9	111.890	C2	C1	H5	110.766
C2	C1	H6	110.669	C2	C1	H7	110.669
C2	C3	O4	124.333	C2	C3	H10	115.408
C3	C2	H8	106.949	C3	C2	H9	106.949
O4	C3	H10	120.259	H5	C1	H6	108.639
H5	C1	H7	108.639	H6	C1	H7	107.358
H8	C2	H9	105.164

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)