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	hartrees
Energy at 0K	-192.516923
Energy at 298.15K	-192.523400
HF Energy	-191.967914
Nuclear repulsion energy	118.606443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	2986	21.31
2	A'	3155	2908	14.22
3	A'	3131	2886	32.80
4	A'	3031	2794	125.47
5	A'	1925	1774	154.51
6	A'	1539	1419	7.70
7	A'	1503	1385	7.17
8	A'	1473	1358	12.96
9	A'	1461	1347	7.39
10	A'	1427	1315	3.85
11	A'	1160	1069	13.67
12	A'	1042	960	1.08
13	A'	904	833	17.72
14	A'	694	639	9.73
15	A'	269	248	8.95
16	A"	3245	2991	21.42
17	A"	3169	2921	12.48
18	A"	1533	1413	5.91
19	A"	1325	1222	0.27
20	A"	1196	1102	0.11
21	A"	937	864	2.08
22	A"	703	648	2.10
23	A"	255	235	0.54
24	A"	149	137	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.447	0.000
C2	0.000	0.917	0.000
C3	-0.998	-0.216	0.000
O4	-0.705	-1.381	0.000
H5	2.135	1.303	0.000
H6	1.658	-0.167	0.883
H7	1.658	-0.167	-0.883
H8	-0.223	1.547	0.875
H9	-0.223	1.547	-0.875
H10	-2.066	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5227	2.5354	2.8247	1.0964	1.0961	1.0961	2.1842	2.1842	3.5318
C2	1.5227		1.5099	2.4031	2.1692	2.1687	2.1687	1.1015	1.1015	2.2215
C3	2.5354	1.5099		1.2012	3.4817	2.8000	2.8000	2.1153	2.1153	1.1135
O4	2.8247	2.4031	1.2012		3.9067	2.7994	2.7994	3.0933	3.0933	2.0118
H5	1.0964	2.1692	3.4817	3.9067		1.7796	1.7796	2.5270	2.5270	4.3693
H6	1.0961	2.1687	2.8000	2.7994	1.7796		1.7667	2.5449	3.0935	3.8368
H7	1.0961	2.1687	2.8000	2.7994	1.7796	1.7667		3.0935	2.5449	3.8368
H8	2.1842	1.1015	2.1153	3.0933	2.5270	2.5449	3.0935		1.7509	2.5008
H9	2.1842	1.1015	2.1153	3.0933	2.5270	3.0935	2.5449	1.7509		2.5008
H10	3.5318	2.2215	1.1135	2.0118	4.3693	3.8368	3.8368	2.5008	2.5008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.447	C1	C2	H8	111.666
C1	C2	H9	111.666	C2	C1	H5	110.775
C2	C1	H6	110.761	C2	C1	H7	110.761
C2	C3	O4	124.449	C2	C3	H10	114.891
C3	C2	H8	107.159	C3	C2	H9	107.159
O4	C3	H10	120.660	H5	C1	H6	108.521
H5	C1	H7	108.521	H6	C1	H7	107.394
H8	C2	H9	105.265

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)