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	hartrees
Energy at 0K	-192.003485
Energy at 298.15K	-192.010030
HF Energy	-192.003485
Nuclear repulsion energy	119.262344

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'	3241	2945	36.77	68.63	0.75	0.86
2	A'	3179	2888	20.08	158.42	0.01	0.02
3	A'	3155	2866	49.24	104.81	0.08	0.15
4	A'	3079	2797	120.05	129.04	0.43	0.60
5	A'	2007	1824	217.61	8.52	0.63	0.77
6	A'	1617	1469	7.83	6.22	0.75	0.86
7	A'	1579	1434	8.08	8.57	0.72	0.84
8	A'	1547	1405	13.70	7.12	0.59	0.74
9	A'	1529	1389	10.40	4.73	0.57	0.72
10	A'	1496	1359	5.14	1.23	0.18	0.30
11	A'	1196	1087	18.39	2.90	0.42	0.60
12	A'	1070	972	1.62	4.40	0.67	0.80
13	A'	905	822	16.59	12.29	0.17	0.30
14	A'	721	655	13.83	1.71	0.75	0.86
15	A'	276	251	10.41	0.55	0.44	0.61
16	A"	3252	2954	39.95	39.62	0.75	0.86
17	A"	3176	2886	19.57	97.44	0.75	0.86
18	A"	1610	1462	6.15	10.87	0.75	0.86
19	A"	1392	1264	0.31	4.44	0.75	0.86
20	A"	1260	1145	0.01	0.98	0.75	0.86
21	A"	984	894	2.40	3.80	0.75	0.86
22	A"	733	666	1.63	2.55	0.75	0.86
23	A"	253	230	0.84	0.63	0.75	0.86
24	A"	145	132	4.47	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.455	0.456	0.000
C2	0.000	0.906	0.000
C3	-0.996	-0.225	0.000
O4	-0.716	-1.374	0.000
H5	2.118	1.315	0.000
H6	1.674	-0.146	0.875
H7	1.674	-0.146	-0.875
H8	-0.224	1.528	0.867
H9	-0.224	1.528	-0.867
H10	-2.049	0.087	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5232	2.5435	2.8388	1.0852	1.0840	1.0840	2.1720	2.1720	3.5238
C2	1.5232		1.5071	2.3898	2.1570	2.1621	2.1621	1.0897	1.0897	2.2070
C3	2.5435	1.5071		1.1824	3.4736	2.8104	2.8104	2.1021	2.1021	1.0990
O4	2.8388	2.3898	1.1824		3.9062	2.8253	2.8253	3.0677	3.0677	1.9783
H5	1.0852	2.1570	3.4736	3.9062		1.7597	1.7597	2.5059	2.5059	4.3444
H6	1.0840	2.1621	2.8104	2.8253	1.7597		1.7491	2.5301	3.0715	3.8318
H7	1.0840	2.1621	2.8104	2.8253	1.7597	1.7491		3.0715	2.5301	3.8318
H8	2.1720	1.0897	2.1021	3.0677	2.5059	2.5301	3.0715		1.7339	2.4818
H9	2.1720	1.0897	2.1021	3.0677	2.5059	3.0715	2.5301	1.7339		2.4818
H10	3.5238	2.2070	1.0990	1.9783	4.3444	3.8318	3.8318	2.4818	2.4818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.145	C1	C2	H8	111.381
C1	C2	H9	111.381	C2	C1	H5	110.449
C2	C1	H6	110.928	C2	C1	H7	110.928
C2	C3	O4	124.950	C2	C3	H10	114.843
C3	C2	H8	106.998	C3	C2	H9	106.998
O4	C3	H10	120.207	H5	C1	H6	108.433
H5	C1	H7	108.433	H6	C1	H7	107.566
H8	C2	H9	105.429

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/6-311G**

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	-0.221
2	C	-0.275
3	C	0.286
4	O	-0.379
5	H	0.092
6	H	0.103
7	H	0.103
8	H	0.112
9	H	0.112
10	H	0.068

	x	y	z	Total
	-0.202	2.871	0.000	2.878
CHELPG
AIM
ESP

	x	y	z
x	5.434	-0.097	0.000
y	-0.097	5.606	0.000
z	0.000	0.000	4.113

<r²>	84.285
(<r²>)^1/2	9.181

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)