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	hartrees
Energy at 0K	-192.797410
Energy at 298.15K	-192.803792
HF Energy	-192.023530
Nuclear repulsion energy	118.688425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3004	20.06
2	A'	3069	2933	15.13
3	A'	3046	2911	26.48
4	A'	2943	2812	115.70
5	A'	1822	1741	127.62
6	A'	1520	1453	6.81
7	A'	1477	1412	9.98
8	A'	1444	1380	12.88
9	A'	1428	1364	2.09
10	A'	1392	1330	6.93
11	A'	1132	1081	12.57
12	A'	1017	971	0.90
13	A'	874	836	19.19
14	A'	676	646	7.53
15	A'	260	248	8.27
16	A"	3147	3007	21.26
17	A"	3076	2939	9.55
18	A"	1514	1447	6.20
19	A"	1300	1243	0.35
20	A"	1165	1113	0.49
21	A"	913	872	1.08
22	A"	685	654	2.25
23	A"	236	225	0.53
24	A"	139	133	2.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.449	0.000
C2	0.000	0.911	0.000
C3	-1.004	-0.210	0.000
O4	-0.708	-1.384	0.000
H5	2.131	1.303	0.000
H6	1.672	-0.157	0.877
H7	1.672	-0.157	-0.877
H8	-0.217	1.545	0.867
H9	-0.217	1.545	-0.867
H10	-2.066	0.087	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5240	2.5433	2.8336	1.0907	1.0888	1.0888	2.1767	2.1767	3.5373
C2	1.5240		1.5046	2.4013	2.1670	2.1689	2.1689	1.0956	1.0956	2.2244
C3	2.5433	1.5046		1.2104	3.4810	2.8160	2.8160	2.1096	2.1096	1.1032
O4	2.8336	2.4013	1.2104		3.9092	2.8172	2.8172	3.0936	3.0936	2.0019
H5	1.0907	2.1670	3.4810	3.9092		1.7646	1.7646	2.5144	2.5144	4.3700
H6	1.0888	2.1689	2.8160	2.8172	1.7646		1.7541	2.5426	3.0830	3.8471
H7	1.0888	2.1689	2.8160	2.8172	1.7646	1.7541		3.0830	2.5426	3.8471
H8	2.1767	1.0956	2.1096	3.0936	2.5144	2.5426	3.0830		1.7332	2.5094
H9	2.1767	1.0956	2.1096	3.0936	2.5144	3.0830	2.5426	1.7332		2.5094
H10	3.5373	2.2244	1.1032	2.0019	4.3700	3.8471	3.8471	2.5094	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.229	C1	C2	H8	111.340
C1	C2	H9	111.340	C2	C1	H5	110.855
C2	C1	H6	111.130	C2	C1	H7	111.130
C2	C3	O4	124.015	C2	C3	H10	116.229
C3	C2	H8	107.410	C3	C2	H9	107.410
O4	C3	H10	119.757	H5	C1	H6	108.127
H5	C1	H7	108.127	H6	C1	H7	107.326
H8	C2	H9	104.553

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD/cc-pVTZ

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: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)