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	hartrees
Energy at 0K	-192.650178
Energy at 298.15K	-192.656547
HF Energy	-191.978424
Nuclear repulsion energy	117.996473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	3160	3160	22.27
2	?_a	3160	3160	21.26
3	A'	3077	3077	16.30
4	A'	3053	3053	30.01
5	A'	2974	2974	100.23
6	A'	1845	1845	142.98
7	A'	1495	1495	7.51
8	A'	1455	1455	9.61
9	A'	1430	1430	13.80
10	A'	1412	1412	3.68
11	A'	1376	1376	4.74
12	A'	1124	1124	11.53
13	A'	1007	1007	0.78
14	A'	878	878	17.91
15	A'	672	672	8.44
16	A'	256	256	8.51
17	A"	3089	3089	9.91
18	A"	1490	1490	5.95
19	A"	1283	1283	0.46
20	A"	1151	1151	0.73
21	A"	900	900	0.76
22	A"	672	672	2.36
23	A"	234	234	0.61
24	A"	144	144	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.458	0.453	0.000
C2	0.000	0.919	0.000
C3	-1.003	-0.215	0.000
O4	-0.709	-1.391	0.000
H5	2.139	1.315	0.000
H6	1.670	-0.162	0.887
H7	1.670	-0.162	-0.887
H8	-0.227	1.549	0.879
H9	-0.227	1.549	-0.879
H10	-2.074	0.093	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5305	2.5499	2.8447	1.0993	1.0992	1.0992	2.1941	2.1941	3.5500
C2	1.5305		1.5145	2.4164	2.1751	2.1777	2.1777	1.1049	1.1049	2.2326
C3	2.5499	1.5145		1.2117	3.4950	2.8166	2.8166	2.1184	2.1184	1.1143
O4	2.8447	2.4164	1.2117		3.9286	2.8205	2.8205	3.1061	3.1061	2.0160
H5	1.0993	2.1751	3.4950	3.9286		1.7855	1.7855	2.5348	2.5348	4.3866
H6	1.0992	2.1777	2.8166	2.8205	1.7855		1.7732	2.5546	3.1052	3.8557
H7	1.0992	2.1777	2.8166	2.8205	1.7855	1.7732		3.1052	2.5546	3.8557
H8	2.1941	1.1049	2.1184	3.1061	2.5348	2.5546	3.1052		1.7575	2.5106
H9	2.1941	1.1049	2.1184	3.1061	2.5348	3.1052	2.5546	1.7575		2.5106
H10	3.5500	2.2326	1.1143	2.0160	4.3866	3.8557	3.8557	2.5106	2.5106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.732	C1	C2	H8	111.706
C1	C2	H9	111.706	C2	C1	H5	110.529
C2	C1	H6	110.737	C2	C1	H7	110.737
C2	C3	O4	124.468	C2	C3	H10	115.426
C3	C2	H8	106.906	C3	C2	H9	106.906
O4	C3	H10	120.106	H5	C1	H6	108.611
H5	C1	H7	108.611	H6	C1	H7	107.524
H8	C2	H9	105.374

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3=FULL/daug-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: MP3=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)