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	hartrees
Energy at 0K	-192.032076
Energy at 298.15K	-192.038609
HF Energy	-192.032076
Nuclear repulsion energy	119.373410

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'	3236	2933	32.89	60.56	0.75	0.86
2	A'	3177	2879	20.66	177.77	0.01	0.02
3	A'	3150	2855	47.02	120.80	0.06	0.11
4	A'	3073	2785	108.08	123.98	0.40	0.57
5	A'	1994	1807	222.41	10.10	0.52	0.68
6	A'	1616	1465	7.32	3.83	0.75	0.86
7	A'	1578	1430	8.65	6.19	0.74	0.85
8	A'	1548	1403	14.74	5.96	0.55	0.71
9	A'	1531	1387	8.07	3.83	0.40	0.58
10	A'	1498	1357	4.53	0.86	0.15	0.26
11	A'	1197	1085	17.22	2.79	0.32	0.48
12	A'	1070	970	1.76	3.77	0.66	0.80
13	A'	902	818	17.05	12.64	0.15	0.26
14	A'	719	652	13.15	1.32	0.75	0.86
15	A'	273	247	10.05	0.54	0.40	0.57
16	A"	3247	2943	35.68	34.82	0.75	0.86
17	A"	3170	2873	16.31	85.14	0.75	0.86
18	A"	1609	1458	6.10	7.18	0.75	0.86
19	A"	1394	1264	0.26	2.77	0.75	0.86
20	A"	1265	1146	0.04	0.75	0.75	0.86
21	A"	985	892	1.68	2.80	0.75	0.86
22	A"	731	663	1.72	1.71	0.75	0.86
23	A"	251	228	0.71	0.48	0.75	0.86
24	A"	146	132	5.05	0.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.461	0.000
C2	0.000	0.895	0.000
C3	-1.001	-0.222	0.000
O4	-0.719	-1.371	0.000
H5	2.115	1.325	0.000
H6	1.692	-0.134	0.871
H7	1.692	-0.134	-0.871
H8	-0.224	1.522	0.861
H9	-0.224	1.522	-0.861
H10	-2.053	0.065	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5230	2.5537	2.8474	1.0835	1.0806	1.0806	2.1678	2.1678	3.5354
C2	1.5230		1.5002	2.3780	2.1578	2.1639	2.1639	1.0879	1.0879	2.2148
C3	2.5537	1.5002		1.1829	3.4783	2.8317	2.8317	2.0945	2.0945	1.0911
O4	2.8474	2.3780	1.1829		3.9115	2.8470	2.8470	3.0589	3.0589	1.9602
H5	1.0835	2.1578	3.4783	3.9115		1.7508	1.7508	2.4994	2.4994	4.3541
H6	1.0806	2.1639	2.8317	2.8470	1.7508		1.7422	2.5323	3.0680	3.8507
H7	1.0806	2.1639	2.8317	2.8470	1.7508	1.7422		3.0680	2.5323	3.8507
H8	2.1678	1.0879	2.0945	3.0589	2.4994	2.5323	3.0680		1.7220	2.4922
H9	2.1678	1.0879	2.0945	3.0589	2.4994	3.0680	2.5323	1.7220		2.4922
H10	3.5354	2.2148	1.0911	1.9602	4.3541	3.8507	3.8507	2.4922	2.4922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.283	C1	C2	H8	111.160
C1	C2	H9	111.160	C2	C1	H5	110.627
C2	C1	H6	111.300	C2	C1	H7	111.300
C2	C3	O4	124.404	C2	C3	H10	116.565
C3	C2	H8	106.973	C3	C2	H9	106.973
O4	C3	H10	119.030	H5	C1	H6	108.007
H5	C1	H7	108.007	H6	C1	H7	107.448
H8	C2	H9	104.633

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/Def2TZVPP

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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Number	Element	Mulliken
1	C	-0.153
2	C	-0.023
3	C	0.271
4	O	-0.399
5	H	0.062
6	H	0.064
7	H	0.064
8	H	0.042
9	H	0.042
10	H	0.030

	x	y	z	Total
	-0.142	2.951	0.000	2.955
CHELPG
AIM
ESP

	x	y	z
x	5.904	-0.032	0.000
y	-0.032	6.004	0.000
z	0.000	0.000	4.546

<r²>	84.300
(<r²>)^1/2	9.181

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)