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	hartrees
Energy at 0K	-192.276059
Energy at 298.15K	-192.282350
HF Energy	-191.886459
Nuclear repulsion energy	115.635583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3029	31.64
2	A'	3037	2931	17.96
3	A'	3019	2914	59.78
4	A'	2978	2875	103.84
5	A'	1595	1539	54.58
6	A'	1541	1487	6.12
7	A'	1505	1453	22.78
8	A'	1464	1413	10.40
9	A'	1419	1370	4.97
10	A'	1383	1335	7.75
11	A'	1121	1082	14.72
12	A'	1030	994	1.32
13	A'	849	820	16.33
14	A'	658	635	5.89
15	A'	253	244	8.73
16	A"	3145	3036	36.84
17	A"	3066	2959	16.49
18	A"	1535	1482	8.09
19	A"	1295	1251	0.76
20	A"	1168	1127	1.89
21	A"	908	876	1.16
22	A"	703	679	6.76
23	A"	219	211	0.48
24	A"	128	124	4.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.480	0.461	0.000
C2	0.000	0.942	0.000
C3	-1.024	-0.203	0.000
O4	-0.721	-1.435	0.000
H5	2.160	1.331	0.000
H6	1.691	-0.154	0.891
H7	1.691	-0.154	-0.891
H8	-0.211	1.574	0.887
H9	-0.211	1.574	-0.887
H10	-2.093	0.107	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5566	2.5906	2.9055	1.1041	1.1030	1.1030	2.2107	2.2107	3.5912
C2	1.5566		1.5357	2.4843	2.1952	2.2035	2.2035	1.1093	1.1093	2.2538
C3	2.5906	1.5357		1.2695	3.5343	2.8577	2.8577	2.1456	2.1456	1.1132
O4	2.9055	2.4843	1.2695		3.9942	2.8725	2.8725	3.1786	3.1786	2.0642
H5	1.1041	2.1952	3.5343	3.9942		1.7944	1.7944	2.5438	2.5438	4.4264
H6	1.1030	2.2035	2.8577	2.8725	1.7944		1.7815	2.5704	3.1252	3.8965
H7	1.1030	2.2035	2.8577	2.8725	1.7944	1.7815		3.1252	2.5704	3.8965
H8	2.2107	1.1093	2.1456	3.1786	2.5438	2.5704	3.1252		1.7737	2.5460
H9	2.2107	1.1093	2.1456	3.1786	2.5438	3.1252	2.5704	1.7737		2.5460
H10	3.5912	2.2538	1.1132	2.0642	4.4264	3.8965	3.8965	2.5460	2.5460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.810	C1	C2	H8	110.928
C1	C2	H9	110.928	C2	C1	H5	110.024
C2	C1	H6	110.740	C2	C1	H7	110.740
C2	C3	O4	124.381	C2	C3	H10	115.689
C3	C2	H8	107.319	C3	C2	H9	107.319
O4	C3	H10	119.930	H5	C1	H6	108.779
H5	C1	H7	108.779	H6	C1	H7	107.709
H8	C2	H9	106.153

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)