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	hartrees
Energy at 0K	-192.930964
Energy at 298.15K	-192.937326
HF Energy	-192.738807
Nuclear repulsion energy	118.327771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3012	20.98
2	A'	3100	2940	16.71
3	A'	3058	2900	23.63
4	A'	2946	2794	138.75
5	A'	1813	1720	115.53
6	A'	1550	1470	7.35
7	A'	1505	1428	11.85
8	A'	1466	1391	9.57
9	A'	1444	1369	3.90
10	A'	1403	1330	7.94
11	A'	1137	1078	15.30
12	A'	1024	971	1.04
13	A'	876	830	19.17
14	A'	679	644	5.84
15	A'	264	250	8.91
16	A"	3180	3016	20.54
17	A"	3088	2928	11.50
18	A"	1546	1466	5.97
19	A"	1309	1242	0.24
20	A"	1172	1112	0.08
21	A"	917	870	2.67
22	A"	691	655	2.93
23	A"	236	224	0.28
24	A"	137	130	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.449	0.000
C2	0.000	0.919	0.000
C3	-0.999	-0.211	0.000
O4	-0.705	-1.391	0.000
H5	2.133	1.301	0.000
H6	1.658	-0.163	0.880
H7	1.658	-0.163	-0.880
H8	-0.222	1.551	0.872
H9	-0.222	1.551	-0.872
H10	-2.065	0.103	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5233	2.5357	2.8326	1.0923	1.0918	1.0918	2.1827	2.1827	3.5306
C2	1.5233		1.5087	2.4151	2.1667	2.1662	2.1662	1.0988	1.0988	2.2202
C3	2.5357	1.5087		1.2158	3.4779	2.7992	2.7992	2.1137	2.1137	1.1106
O4	2.8326	2.4151	1.2158		3.9112	2.8040	2.8040	3.1055	3.1055	2.0198
H5	1.0923	2.1667	3.4779	3.9112		1.7727	1.7727	2.5230	2.5230	4.3651
H6	1.0918	2.1662	2.7992	2.8040	1.7727		1.7595	2.5432	3.0879	3.8340
H7	1.0918	2.1662	2.7992	2.8040	1.7727	1.7595		3.0879	2.5432	3.8340
H8	2.1827	1.0988	2.1137	3.1055	2.5230	2.5432	3.0879		1.7432	2.5004
H9	2.1827	1.0988	2.1137	3.1055	2.5230	3.0879	2.5432	1.7432		2.5004
H10	3.5306	2.2202	1.1106	2.0198	4.3651	3.8340	3.8340	2.5004	2.5004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.504	C1	C2	H8	111.669
C1	C2	H9	111.669	C2	C1	H5	110.780
C2	C1	H6	110.777	C2	C1	H7	110.777
C2	C3	O4	124.505	C2	C3	H10	115.066
C3	C2	H8	107.265	C3	C2	H9	107.265
O4	C3	H10	120.429	H5	C1	H6	108.512
H5	C1	H7	108.512	H6	C1	H7	107.373
H8	C2	H9	104.974

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)