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	hartrees
Energy at 0K	-192.953144
Energy at 298.15K	-192.959511
HF Energy	-192.750815
Nuclear repulsion energy	118.137960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3031	18.79
2	A'	3078	2950	16.49
3	A'	3043	2917	26.10
4	A'	2904	2784	149.73
5	A'	1805	1730	129.52
6	A'	1491	1429	7.38
7	A'	1446	1386	9.03
8	A'	1417	1358	13.06
9	A'	1404	1346	3.46
10	A'	1370	1314	7.47
11	A'	1121	1075	13.24
12	A'	1010	969	1.02
13	A'	873	837	20.81
14	A'	672	645	6.21
15	A'	260	250	8.36
16	A"	3164	3032	18.68
17	A"	3075	2948	11.01
18	A"	1483	1422	6.29
19	A"	1280	1227	0.24
20	A"	1145	1098	0.22
21	A"	905	867	2.45
22	A"	677	648	2.77
23	A"	244	234	0.33
24	A"	139	133	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.452	0.000
C2	0.000	0.918	0.000
C3	-1.000	-0.214	0.000
O4	-0.705	-1.391	0.000
H5	2.139	1.310	0.000
H6	1.663	-0.165	0.885
H7	1.663	-0.165	-0.885
H8	-0.229	1.552	0.876
H9	-0.229	1.552	-0.876
H10	-2.073	0.108	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5239	2.5402	2.8365	1.0993	1.0993	1.0993	2.1912	2.1912	3.5410
C2	1.5239		1.5103	2.4137	2.1744	2.1725	2.1725	1.1058	1.1058	2.2256
C3	2.5402	1.5103		1.2131	3.4893	2.8066	2.8066	2.1171	2.1171	1.1204
O4	2.8365	2.4137	1.2131		3.9218	2.8093	2.8093	3.1074	3.1074	2.0295
H5	1.0993	2.1744	3.4893	3.9218		1.7844	1.7844	2.5365	2.5365	4.3800
H6	1.0993	2.1725	2.8066	2.8093	1.7844		1.7694	2.5553	3.1031	3.8491
H7	1.0993	2.1725	2.8066	2.8093	1.7844	1.7694		3.1031	2.5553	3.8491
H8	2.1912	1.1058	2.1171	3.1074	2.5365	2.5553	3.1031		1.7519	2.5006
H9	2.1912	1.1058	2.1171	3.1074	2.5365	3.1031	2.5553	1.7519		2.5006
H10	3.5410	2.2256	1.1204	2.0295	4.3800	3.8491	3.8491	2.5006	2.5006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.688	C1	C2	H8	111.887
C1	C2	H9	111.887	C2	C1	H5	110.944
C2	C1	H6	110.787	C2	C1	H7	110.787
C2	C3	O4	124.450	C2	C3	H10	114.753
C3	C2	H8	107.026	C3	C2	H9	107.026
O4	C3	H10	120.797	H5	C1	H6	108.508
H5	C1	H7	108.508	H6	C1	H7	107.186
H8	C2	H9	104.769

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)