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	hartrees
Energy at 0K	-192.789565
Energy at 298.15K	-192.795966
HF Energy	-192.023950
Nuclear repulsion energy	118.860556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2947	18.69
2	A'	3078	2874	14.71
3	A'	3056	2853	25.08
4	A'	2961	2765	106.81
5	A'	1863	1739	124.70
6	A'	1523	1422	7.43
7	A'	1481	1383	10.11
8	A'	1451	1355	13.47
9	A'	1434	1339	2.37
10	A'	1398	1305	6.88
11	A'	1135	1060	12.98
12	A'	1021	953	0.70
13	A'	879	821	18.76
14	A'	681	636	8.16
15	A'	261	244	8.29
16	A"	3158	2948	19.71
17	A"	3087	2882	8.89
18	A"	1516	1416	6.40
19	A"	1304	1218	0.37
20	A"	1170	1093	0.59
21	A"	916	856	0.97
22	A"	688	642	2.47
23	A"	238	222	0.54
24	A"	142	133	3.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.448	0.000
C2	0.000	0.915	0.000
C3	-0.997	-0.214	0.000
O4	-0.705	-1.381	0.000
H5	2.126	1.300	0.000
H6	1.657	-0.161	0.877
H7	1.657	-0.161	-0.877
H8	-0.222	1.541	0.870
H9	-0.222	1.541	-0.870
H10	-2.057	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5206	2.5323	2.8249	1.0887	1.0885	1.0885	2.1762	2.1762	3.5225
C2	1.5206		1.5058	2.4014	2.1602	2.1613	2.1613	1.0941	1.0941	2.2147
C3	2.5323	1.5058		1.2028	3.4700	2.7952	2.7952	2.1059	2.1059	1.1045
O4	2.8249	2.4014	1.2028		3.8988	2.7992	2.7992	3.0862	3.0862	2.0013
H5	1.0887	2.1602	3.4700	3.8988		1.7676	1.7676	2.5149	2.5149	4.3531
H6	1.0885	2.1613	2.7952	2.7992	1.7676		1.7544	2.5348	3.0783	3.8247
H7	1.0885	2.1613	2.7952	2.7992	1.7676	1.7544		3.0783	2.5348	3.8247
H8	2.1762	1.0941	2.1059	3.0862	2.5149	2.5348	3.0783		1.7391	2.4930
H9	2.1762	1.0941	2.1059	3.0862	2.5149	3.0783	2.5348	1.7391		2.4930
H10	3.5225	2.2147	1.1045	2.0013	4.3531	3.8247	3.8247	2.4930	2.4930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.594	C1	C2	H8	111.625
C1	C2	H9	111.625	C2	C1	H5	110.673
C2	C1	H6	110.777	C2	C1	H7	110.777
C2	C3	O4	124.521	C2	C3	H10	115.229
C3	C2	H8	107.124	C3	C2	H9	107.124
O4	C3	H10	120.250	H5	C1	H6	108.559
H5	C1	H7	108.559	H6	C1	H7	107.391
H8	C2	H9	105.260

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)