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	hartrees
Energy at 0K	-192.645542
Energy at 298.15K	-192.651894
HF Energy	-191.976710
Nuclear repulsion energy	117.634842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3018	22.79
2	A'	3054	2942	16.37
3	A'	3029	2918	32.19
4	A'	2948	2840	105.67
5	A'	1796	1730	136.65
6	A'	1491	1437	6.34
7	A'	1455	1401	9.35
8	A'	1421	1369	11.80
9	A'	1405	1354	3.95
10	A'	1375	1325	3.86
11	A'	1122	1081	11.01
12	A'	1007	970	0.98
13	A'	873	841	17.53
14	A'	665	641	7.93
15	A'	255	246	8.34
16	A"	3135	3020	24.32
17	A"	3063	2951	11.24
18	A"	1486	1432	5.52
19	A"	1280	1233	0.48
20	A"	1145	1103	0.63
21	A"	897	864	0.69
22	A"	675	650	1.93
23	A"	236	227	0.50
24	A"	140	135	3.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.457	0.000
C2	0.000	0.921	0.000
C3	-1.005	-0.216	0.000
O4	-0.710	-1.398	0.000
H5	2.140	1.324	0.000
H6	1.675	-0.158	0.889
H7	1.675	-0.158	-0.889
H8	-0.228	1.553	0.881
H9	-0.228	1.553	-0.881
H10	-2.079	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5321	2.5552	2.8548	1.1026	1.1023	1.1023	2.1970	2.1970	3.5575
C2	1.5321		1.5175	2.4254	2.1779	2.1819	2.1819	1.1077	1.1077	2.2373
C3	2.5552	1.5175		1.2185	3.5022	2.8244	2.8244	2.1231	2.1231	1.1178
O4	2.8548	2.4254	1.2185		3.9417	2.8315	2.8315	3.1169	3.1169	2.0251
H5	1.1026	2.1779	3.5022	3.9417		1.7903	1.7903	2.5370	2.5370	4.3948
H6	1.1023	2.1819	2.8244	2.8315	1.7903		1.7787	2.5588	3.1116	3.8661
H7	1.1023	2.1819	2.8244	2.8315	1.7903	1.7787		3.1116	2.5588	3.8661
H8	2.1970	1.1077	2.1231	3.1169	2.5370	2.5588	3.1116		1.7621	2.5158
H9	2.1970	1.1077	2.1231	3.1169	2.5370	3.1116	2.5588	1.7621		2.5158
H10	3.5575	2.2373	1.1178	2.0251	4.3948	3.8661	3.8661	2.5158	2.5158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.834	C1	C2	H8	111.650
C1	C2	H9	111.650	C2	C1	H5	110.442
C2	C1	H6	110.784	C2	C1	H7	110.784
C2	C3	O4	124.511	C2	C3	H10	115.367
C3	C2	H8	106.907	C3	C2	H9	106.907
O4	C3	H10	120.122	H5	C1	H6	108.580
H5	C1	H7	108.580	H6	C1	H7	107.578
H8	C2	H9	105.379

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD/aug-cc-pVDZ

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: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)