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	hartrees
Energy at 0K	-192.806519
Energy at 298.15K	-192.800570
HF Energy	-191.951673
Nuclear repulsion energy	119.127469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3275	3275	33.29	67.65	0.75	0.86
2	A'	3206	3206	19.45	129.80	0.01	0.03
3	A'	3180	3180	50.27	93.90	0.08	0.15
4	A'	3117	3117	118.28	114.39	0.46	0.63
5	A'	2023	2023	211.45	8.02	0.57	0.73
6	A'	1635	1635	6.59	9.04	0.75	0.86
7	A'	1598	1598	7.47	13.70	0.75	0.86
8	A'	1561	1561	10.14	7.47	0.66	0.80
9	A'	1539	1539	11.51	6.96	0.61	0.75
10	A'	1504	1504	4.63	1.08	0.33	0.49
11	A'	1201	1201	18.35	3.63	0.44	0.61
12	A'	1072	1072	1.70	4.91	0.70	0.83
13	A'	911	911	15.20	12.54	0.19	0.32
14	A'	720	720	13.15	1.81	0.74	0.85
15	A'	277	277	10.48	0.51	0.45	0.62
16	A"	3287	3287	33.87	41.24	0.75	0.86
17	A"	3207	3207	18.51	94.31	0.75	0.86
18	A"	1631	1631	4.69	17.25	0.75	0.86
19	A"	1399	1399	0.20	6.21	0.75	0.86
20	A"	1264	1264	0.04	1.53	0.75	0.86
21	A"	981	981	2.93	4.53	0.75	0.86
22	A"	733	733	1.47	2.64	0.75	0.86
23	A"	254	254	0.73	0.78	0.75	0.86
24	A"	145	145	4.37	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.455	0.450	0.000
C2	0.000	0.911	0.000
C3	-0.997	-0.223	0.000
O4	-0.715	-1.373	0.000
H5	2.125	1.306	0.000
H6	1.671	-0.154	0.876
H7	1.671	-0.154	-0.876
H8	-0.219	1.535	0.868
H9	-0.219	1.535	-0.868
H10	-2.053	0.088	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5257	2.5427	2.8337	1.0872	1.0860	1.0860	2.1755	2.1755	3.5257
C2	1.5257		1.5101	2.3928	2.1619	2.1663	2.1663	1.0917	1.0917	2.2112
C3	2.5427	1.5101		1.1840	3.4771	2.8092	2.8092	2.1097	2.1097	1.1001
O4	2.8337	2.3928	1.1840		3.9042	2.8186	2.8186	3.0751	3.0751	1.9810
H5	1.0872	2.1619	3.4771	3.9042		1.7622	1.7622	2.5109	2.5109	4.3518
H6	1.0860	2.1663	2.8092	2.8186	1.7622		1.7523	2.5350	3.0771	3.8327
H7	1.0860	2.1663	2.8092	2.8186	1.7622	1.7523		3.0771	2.5350	3.8327
H8	2.1755	1.0917	2.1097	3.0751	2.5109	2.5350	3.0771		1.7362	2.4916
H9	2.1755	1.0917	2.1097	3.0751	2.5109	3.0771	2.5350	1.7362		2.4916
H10	3.5257	2.2112	1.1001	1.9810	4.3518	3.8327	3.8327	2.4916	2.4916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.771	C1	C2	H8	111.359
C1	C2	H9	111.359	C2	C1	H5	110.537
C2	C1	H6	110.962	C2	C1	H7	110.962
C2	C3	O4	124.855	C2	C3	H10	114.898
C3	C2	H8	107.267	C3	C2	H9	107.267
O4	C3	H10	120.247	H5	C1	H6	108.355
H5	C1	H7	108.355	H6	C1	H7	107.559
H8	C2	H9	105.350

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)