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	hartrees
Energy at 0K	-35.654984
Energy at 298.15K	-35.661466
HF Energy	-35.654984
Nuclear repulsion energy	66.836085

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'	3266	2951	46.84	67.55	0.75	0.86
2	A'	3198	2889	19.96	196.60	0.01	0.02
3	A'	3180	2873	73.70	80.91	0.11	0.20
4	A'	3121	2820	117.11	125.70	0.47	0.64
5	A'	1973	1782	231.69	9.94	0.52	0.68
6	A'	1630	1472	7.22	5.88	0.75	0.86
7	A'	1598	1444	7.71	11.58	0.73	0.85
8	A'	1557	1407	7.79	5.72	0.56	0.72
9	A'	1529	1381	14.67	6.99	0.55	0.71
10	A'	1502	1357	2.58	1.30	0.13	0.22
11	A'	1195	1080	16.00	3.90	0.44	0.61
12	A'	1065	962	1.91	5.36	0.68	0.81
13	A'	901	814	14.58	14.20	0.18	0.30
14	A'	709	640	14.43	1.74	0.75	0.86
15	A'	269	243	10.14	0.48	0.43	0.60
16	A"	3281	2964	50.82	40.16	0.75	0.86
17	A"	3207	2897	26.41	95.89	0.75	0.86
18	A"	1623	1467	5.25	12.30	0.75	0.86
19	A"	1392	1257	0.76	5.69	0.75	0.86
20	A"	1259	1137	0.00	1.04	0.75	0.86
21	A"	974	880	1.87	4.05	0.75	0.86
22	A"	728	658	0.98	3.43	0.75	0.86
23	A"	246	222	0.61	0.71	0.75	0.86
24	A"	133	121	5.18	1.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.464	0.462	0.000
C2	0.000	0.914	0.000
C3	-1.002	-0.226	0.000
O4	-0.720	-1.387	0.000
H5	2.123	1.326	0.000
H6	1.685	-0.139	0.876
H7	1.685	-0.139	-0.876
H8	-0.224	1.534	0.868
H9	-0.224	1.534	-0.868
H10	-2.057	0.083	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5319	2.5603	2.8614	1.0868	1.0851	1.0851	2.1797	2.1797	3.5415
C2	1.5319		1.5180	2.4109	2.1629	2.1715	2.1715	1.0905	1.0905	2.2188
C3	2.5603	1.5180		1.1947	3.4897	2.8281	2.8281	2.1120	2.1120	1.0996
O4	2.8614	2.4109	1.1947		3.9298	2.8481	2.8481	3.0881	3.0881	1.9876
H5	1.0868	2.1629	3.4897	3.9298		1.7617	1.7617	2.5111	2.5111	4.3615
H6	1.0851	2.1715	2.8281	2.8481	1.7617		1.7522	2.5383	3.0800	3.8503
H7	1.0851	2.1715	2.8281	2.8481	1.7617	1.7522		3.0800	2.5383	3.8503
H8	2.1797	1.0905	2.1120	3.0881	2.5111	2.5383	3.0800		1.7366	2.4947
H9	2.1797	1.0905	2.1120	3.0881	2.5111	3.0800	2.5383	1.7366		2.4947
H10	3.5415	2.2188	1.0996	1.9876	4.3615	3.8503	3.8503	2.4947	2.4947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.167	C1	C2	H8	111.333
C1	C2	H9	111.333	C2	C1	H5	110.215
C2	C1	H6	110.999	C2	C1	H7	110.999
C2	C3	O4	125.010	C2	C3	H10	114.979
C3	C2	H8	106.983	C3	C2	H9	106.983
O4	C3	H10	120.011	H5	C1	H6	108.420
H5	C1	H7	108.420	H6	C1	H7	107.689
H8	C2	H9	105.545

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/CEP-121G*

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	-0.504
2	C	-0.275
3	C	0.180
4	O	-0.368
5	H	0.167
6	H	0.169
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.123

	x	y	z	Total
	-0.216	3.013	0.000	3.021
CHELPG
AIM
ESP

	x	y	z
x	5.492	-0.110	0.000
y	-0.110	5.751	0.000
z	0.000	0.000	4.259

<r²>	71.829
(<r²>)^1/2	8.475

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)