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	hartrees
Energy at 0K	-192.530917
Energy at 298.15K	-192.537328
HF Energy	-191.949646
Nuclear repulsion energy	118.424627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3029	15.94
2	A'	3125	2945	14.12
3	A'	3088	2910	17.62
4	A'	2984	2812	126.67
5	A'	1793	1689	81.82
6	A'	1563	1473	8.16
7	A'	1523	1435	12.46
8	A'	1480	1395	9.62
9	A'	1453	1369	2.33
10	A'	1417	1335	10.22
11	A'	1153	1086	14.45
12	A'	1038	978	0.96
13	A'	896	845	18.57
14	A'	685	646	5.59
15	A'	271	255	8.91
16	A"	3221	3035	15.20
17	A"	3130	2949	8.25
18	A"	1561	1471	6.72
19	A"	1321	1245	0.29
20	A"	1185	1116	0.25
21	A"	926	873	2.20
22	A"	701	660	3.58
23	A"	244	230	0.21
24	A"	141	133	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.441	0.441	0.000
C2	0.000	0.923	0.000
C3	-0.998	-0.204	0.000
O4	-0.698	-1.389	0.000
H5	2.132	1.287	0.000
H6	1.643	-0.172	0.880
H7	1.643	-0.172	-0.880
H8	-0.216	1.554	0.873
H9	-0.216	1.554	-0.873
H10	-2.065	0.103	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5195	2.5232	2.8154	1.0923	1.0915	1.0915	2.1786	2.1786	3.5222
C2	1.5195		1.5048	2.4148	2.1631	2.1614	2.1614	1.0985	1.0985	2.2213
C3	2.5232	1.5048		1.2231	3.4672	2.7839	2.7839	2.1123	2.1123	1.1098
O4	2.8154	2.4148	1.2231		3.8952	2.7811	2.7811	3.1073	3.1073	2.0239
H5	1.0923	2.1631	3.4672	3.8952		1.7731	1.7731	2.5192	2.5192	4.3606
H6	1.0915	2.1614	2.7839	2.7811	1.7731		1.7600	2.5366	3.0832	3.8205
H7	1.0915	2.1614	2.7839	2.7811	1.7731	1.7600		3.0832	2.5366	3.8205
H8	2.1786	1.0985	2.1123	3.1073	2.5192	2.5366	3.0832		1.7453	2.5066
H9	2.1786	1.0985	2.1123	3.1073	2.5192	3.0832	2.5366	1.7453		2.5066
H10	3.5222	2.2213	1.1098	2.0239	4.3606	3.8205	3.8205	2.5066	2.5066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.086	C1	C2	H8	111.628
C1	C2	H9	111.628	C2	C1	H5	110.768
C2	C1	H6	110.679	C2	C1	H7	110.679
C2	C3	O4	124.232	C2	C3	H10	115.497
C3	C2	H8	107.434	C3	C2	H9	107.434
O4	C3	H10	120.271	H5	C1	H6	108.574
H5	C1	H7	108.574	H6	C1	H7	107.467
H8	C2	H9	105.194

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)