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	hartrees
Energy at 0K	-35.552019
Energy at 298.15K	-35.558507
HF Energy	-35.552019
Nuclear repulsion energy	66.329577

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'	3304	2978	67.35	67.66	0.75	0.86
2	A'	3236	2917	85.80	272.14	0.02	0.05
3	A'	3222	2904	122.47	88.19	0.18	0.30
4	A'	3202	2887	10.62	77.12	0.53	0.70
5	A'	1868	1684	164.68	12.25	0.30	0.47
6	A'	1636	1475	9.86	8.51	0.75	0.86
7	A'	1611	1452	14.88	20.93	0.74	0.85
8	A'	1569	1414	7.41	4.06	0.20	0.33
9	A'	1526	1376	7.28	6.99	0.69	0.82
10	A'	1506	1358	14.25	3.95	0.40	0.58
11	A'	1212	1093	17.21	8.06	0.49	0.65
12	A'	1107	998	2.51	6.98	0.73	0.85
13	A'	921	830	10.52	17.89	0.18	0.30
14	A'	709	639	15.51	3.22	0.75	0.86
15	A'	272	246	12.78	1.02	0.56	0.72
16	A"	3318	2991	78.88	35.28	0.75	0.86
17	A"	3250	2929	32.72	103.33	0.75	0.86
18	A"	1629	1469	7.85	18.72	0.75	0.86
19	A"	1395	1257	1.37	15.38	0.75	0.86
20	A"	1259	1135	0.99	1.08	0.75	0.86
21	A"	984	887	2.03	2.11	0.75	0.86
22	A"	757	682	5.39	2.09	0.75	0.86
23	A"	236	213	1.14	0.54	0.75	0.86
24	A"	130	118	8.24	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.467	0.454	0.000
C2	0.000	0.927	0.000
C3	-1.011	-0.209	0.000
O4	-0.719	-1.403	0.000
H5	2.139	1.312	0.000
H6	1.681	-0.153	0.877
H7	1.681	-0.153	-0.877
H8	-0.210	1.550	0.872
H9	-0.210	1.550	-0.872
H10	-2.065	0.084	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5410	2.5652	2.8680	1.0898	1.0883	1.0883	2.1850	2.1850	3.5513
C2	1.5410		1.5206	2.4375	2.1732	2.1816	2.1816	1.0926	1.0926	2.2303
C3	2.5652	1.5206		1.2285	3.4980	2.8315	2.8315	2.1209	2.1209	1.0942
O4	2.8680	2.4375	1.2285		3.9416	2.8441	2.8441	3.1208	3.1208	2.0055
H5	1.0898	2.1732	3.4980	3.9416		1.7683	1.7683	2.5167	2.5167	4.3796
H6	1.0883	2.1816	2.8315	2.8441	1.7683		1.7550	2.5448	3.0881	3.8543
H7	1.0883	2.1816	2.8315	2.8441	1.7683	1.7550		3.0881	2.5448	3.8543
H8	2.1850	1.0926	2.1209	3.1208	2.5167	2.5448	3.0881		1.7438	2.5202
H9	2.1850	1.0926	2.1209	3.1208	2.5167	3.0881	2.5448	1.7438		2.5202
H10	3.5513	2.2303	1.0942	2.0055	4.3796	3.8543	3.8543	2.5202	2.5202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.827	C1	C2	H8	110.982
C1	C2	H9	110.982	C2	C1	H5	110.215
C2	C1	H6	110.970	C2	C1	H7	110.970
C2	C3	O4	124.573	C2	C3	H10	116.123
C3	C2	H8	107.380	C3	C2	H9	107.380
O4	C3	H10	119.305	H5	C1	H6	108.558
H5	C1	H7	108.558	H6	C1	H7	107.476
H8	C2	H9	105.886

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.353
2	C	-0.028
3	C	-0.091
4	O	-0.234
5	H	0.119
6	H	0.120
7	H	0.120
8	H	0.101
9	H	0.101
10	H	0.145

	x	y	z	Total
	-0.354	3.602	0.000	3.620
CHELPG
AIM
ESP

	x	y	z
x	4.805	-0.106	0.000
y	-0.106	5.422	0.000
z	0.000	0.000	3.652

<r²>	72.548
(<r²>)^1/2	8.518

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)