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	hartrees
Energy at 0K	-191.251305
Energy at 298.15K	-191.257772
HF Energy	-190.876659
Nuclear repulsion energy	118.003259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	2976	18.61
2	A'	3133	2915	11.31
3	A'	3110	2894	19.35
4	A'	3028	2817	108.88
5	A'	1795	1670	59.40
6	A'	1612	1500	7.52
7	A'	1574	1465	15.58
8	A'	1525	1419	9.48
9	A'	1497	1393	4.59
10	A'	1423	1324	12.03
11	A'	1155	1075	20.89
12	A'	1043	971	2.25
13	A'	864	804	16.50
14	A'	704	655	5.07
15	A'	282	262	10.39
16	A"	3203	2980	20.39
17	A"	3138	2920	6.84
18	A"	1615	1502	6.87
19	A"	1366	1271	0.38
20	A"	1222	1137	0.71
21	A"	967	900	1.65
22	A"	739	687	5.44
23	A"	241	224	0.76
24	A"	137	128	2.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.415	0.000
C2	0.000	0.943	0.000
C3	-1.007	-0.195	0.000
O4	-0.700	-1.384	0.000
H5	2.160	1.241	0.000
H6	1.623	-0.203	0.881
H7	1.623	-0.203	-0.881
H8	-0.191	1.569	0.879
H9	-0.191	1.569	-0.879
H10	-2.060	0.122	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5403	2.5288	2.8010	1.0914	1.0910	1.0910	2.1882	2.1882	3.5193
C2	1.5403		1.5195	2.4300	2.1804	2.1736	2.1736	1.0960	1.0960	2.2177
C3	2.5288	1.5195		1.2284	3.4775	2.7739	2.7739	2.1326	2.1326	1.0995
O4	2.8010	2.4300	1.2284		3.8822	2.7507	2.7507	3.1225	3.1225	2.0295
H5	1.0914	2.1804	3.4775	3.8822		1.7756	1.7756	2.5315	2.5315	4.3659
H6	1.0910	2.1736	2.7739	2.7507	1.7756		1.7629	2.5359	3.0873	3.8010
H7	1.0910	2.1736	2.7739	2.7507	1.7756	1.7629		3.0873	2.5359	3.8010
H8	2.1882	1.0960	2.1326	3.1225	2.5315	2.5359	3.0873		1.7587	2.5215
H9	2.1882	1.0960	2.1326	3.1225	2.5315	3.0873	2.5359	1.7587		2.5215
H10	3.5193	2.2177	1.0995	2.0295	4.3659	3.8010	3.8010	2.5215	2.5215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.476	C1	C2	H8	111.079
C1	C2	H9	111.079	C2	C1	H5	110.737
C2	C1	H6	110.225	C2	C1	H7	110.225
C2	C3	O4	123.990	C2	C3	H10	114.772
C3	C2	H8	108.157	C3	C2	H9	108.157
O4	C3	H10	121.238	H5	C1	H6	108.897
H5	C1	H7	108.897	H6	C1	H7	107.792
H8	C2	H9	106.704

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)