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	hartrees
Energy at 0K	-193.053017
Energy at 298.15K	-193.059309
HF Energy	-193.053017
Nuclear repulsion energy	117.376958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	33.91
2	A'	3084	3084	17.71
3	A'	3063	3063	52.97
4	A'	2997	2997	115.78
5	A'	1749	1749	131.80
6	A'	1534	1534	11.80
7	A'	1495	1495	30.12
8	A'	1462	1462	19.50
9	A'	1432	1432	2.99
10	A'	1393	1393	14.66
11	A'	1140	1140	13.84
12	A'	1047	1047	2.63
13	A'	875	875	19.08
14	A'	676	676	6.65
15	A'	260	260	10.11
16	A"	3186	3186	39.27
17	A"	3107	3107	15.46
18	A"	1535	1535	12.55
19	A"	1295	1295	0.51
20	A"	1162	1162	1.90
21	A"	918	918	1.89
22	A"	694	694	10.44
23	A"	219	219	0.45
24	A"	110	110	4.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	0.461	0.000
C2	0.000	0.923	0.000
C3	-1.006	-0.208	0.000
O4	-0.715	-1.411	0.000
H5	2.136	1.323	0.000
H6	1.676	-0.150	0.881
H7	1.676	-0.150	-0.881
H8	-0.218	1.552	0.875
H9	-0.218	1.552	-0.875
H10	-2.067	0.107	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5329	2.5565	2.8713	1.0944	1.0937	1.0937	2.1858	2.1858	3.5465
C2	1.5329		1.5139	2.4418	2.1734	2.1765	2.1765	1.0995	1.0995	2.2225
C3	2.5565	1.5139		1.2378	3.4952	2.8232	2.8232	2.1178	2.1178	1.1073
O4	2.8713	2.4418	1.2378		3.9505	2.8431	2.8431	3.1298	3.1298	2.0333
H5	1.0944	2.1734	3.4952	3.9505		1.7772	1.7772	2.5223	2.5223	4.3758
H6	1.0937	2.1765	2.8232	2.8431	1.7772		1.7621	2.5466	3.0935	3.8539
H7	1.0937	2.1765	2.8232	2.8431	1.7772	1.7621		3.0935	2.5466	3.8539
H8	2.1858	1.0995	2.1178	3.1298	2.5223	2.5466	3.0935		1.7503	2.5046
H9	2.1858	1.0995	2.1178	3.1298	2.5223	3.0935	2.5466	1.7503		2.5046
H10	3.5465	2.2225	1.1073	2.0333	4.3758	3.8539	3.8539	2.5046	2.5046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.084	C1	C2	H8	111.197
C1	C2	H9	111.197	C2	C1	H5	110.520
C2	C1	H6	110.813	C2	C1	H7	110.813
C2	C3	O4	124.789	C2	C3	H10	115.086
C3	C2	H8	107.198	C3	C2	H9	107.198
O4	C3	H10	120.126	H5	C1	H6	108.628
H5	C1	H7	108.628	H6	C1	H7	107.339
H8	C2	H9	105.493

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/SDD

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	-0.613
2	C	-0.395
3	C	0.012
4	O	-0.243
5	H	0.201
6	H	0.217
7	H	0.217
8	H	0.217
9	H	0.217
10	H	0.170

	x	y	z	Total
	-0.182	3.205	0.000	3.210
CHELPG
AIM
ESP

	x	y	z
x	5.070	-0.017	0.000
y	-0.017	5.644	0.000
z	0.000	0.000	3.858

<r²>	85.707
(<r²>)^1/2	9.258

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)