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	hartrees
Energy at 0K	-192.537297
Energy at 298.15K	-192.543768
HF Energy	-191.994151
Nuclear repulsion energy	119.025871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	2995	24.97
2	A'	3148	2925	16.41
3	A'	3124	2903	32.00
4	A'	3032	2817	122.53
5	A'	1929	1792	153.80
6	A'	1574	1462	10.85
7	A'	1539	1430	11.90
8	A'	1503	1396	14.14
9	A'	1482	1377	5.55
10	A'	1447	1344	10.58
11	A'	1168	1085	15.80
12	A'	1048	974	1.07
13	A'	899	835	17.29
14	A'	702	652	9.15
15	A'	271	252	9.24
16	A"	3230	3001	26.25
17	A"	3155	2932	12.94
18	A"	1570	1458	8.43
19	A"	1347	1251	0.27
20	A"	1211	1125	0.27
21	A"	948	881	1.83
22	A"	707	657	3.23
23	A"	248	230	0.53
24	A"	145	135	3.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.449	0.000
C2	0.000	0.913	0.000
C3	-0.996	-0.218	0.000
O4	-0.707	-1.377	0.000
H5	2.125	1.301	0.000
H6	1.661	-0.158	0.876
H7	1.661	-0.158	-0.876
H8	-0.220	1.539	0.869
H9	-0.220	1.539	-0.869
H10	-2.057	0.088	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5202	2.5333	2.8253	1.0879	1.0870	1.0870	2.1734	2.1734	3.5238
C2	1.5202		1.5069	2.3973	2.1598	2.1619	2.1619	1.0932	1.0932	2.2167
C3	2.5333	1.5069		1.1951	3.4707	2.7985	2.7985	2.1081	2.1081	1.1045
O4	2.8253	2.3973	1.1951		3.8981	2.8044	2.8044	3.0822	3.0822	1.9924
H5	1.0879	2.1598	3.4707	3.8981		1.7637	1.7637	2.5116	2.5116	4.3544
H6	1.0870	2.1619	2.7985	2.8044	1.7637		1.7515	2.5337	3.0761	3.8282
H7	1.0870	2.1619	2.7985	2.8044	1.7637	1.7515		3.0761	2.5337	3.8282
H8	2.1734	1.0932	2.1081	3.0822	2.5116	2.5337	3.0761		1.7371	2.4974
H9	2.1734	1.0932	2.1081	3.0822	2.5116	3.0761	2.5337	1.7371		2.4974
H10	3.5238	2.2167	1.1045	1.9924	4.3544	3.8282	3.8282	2.4974	2.4974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.619	C1	C2	H8	111.491
C1	C2	H9	111.491	C2	C1	H5	110.720
C2	C1	H6	110.942	C2	C1	H7	110.942
C2	C3	O4	124.651	C2	C3	H10	115.306
C3	C2	H8	107.273	C3	C2	H9	107.273
O4	C3	H10	120.043	H5	C1	H6	108.381
H5	C1	H7	108.381	H6	C1	H7	107.355
H8	C2	H9	105.220

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)