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	hartrees
Energy at 0K	-193.052745
Energy at 298.15K	-193.059034
HF Energy	-193.052745
Nuclear repulsion energy	117.381306

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	17.51
3	A'	3063	3063	53.47
4	A'	2998	2998	115.17
5	A'	1748	1748	130.69
6	A'	1535	1535	11.69
7	A'	1495	1495	30.16
8	A'	1462	1462	19.61
9	A'	1433	1433	2.91
10	A'	1394	1394	14.69
11	A'	1140	1140	13.80
12	A'	1048	1048	2.63
13	A'	875	875	19.02
14	A'	677	677	6.63
15	A'	259	259	10.12
16	A"	3187	3187	39.40
17	A"	3108	3108	15.58
18	A"	1535	1535	12.53
19	A"	1295	1295	0.51
20	A"	1162	1162	1.96
21	A"	918	918	1.83
22	A"	694	694	10.55
23	A"	218	218	0.46
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	2.5564	2.8714	1.0943	1.0937	1.0937	2.1857	2.1857	3.5462
C2	1.5329		1.5136	2.4417	2.1732	2.1765	2.1765	1.0995	1.0995	2.2220
C3	2.5564	1.5136		1.2378	3.4950	2.8231	2.8231	2.1175	2.1175	1.1072
O4	2.8714	2.4417	1.2378		3.9505	2.8432	2.8432	3.1296	3.1296	2.0333
H5	1.0943	2.1732	3.4950	3.9505		1.7772	1.7772	2.5221	2.5221	4.3752
H6	1.0937	2.1765	2.8231	2.8432	1.7772		1.7621	2.5465	3.0934	3.8537
H7	1.0937	2.1765	2.8231	2.8432	1.7772	1.7621		3.0934	2.5465	3.8537
H8	2.1857	1.0995	2.1175	3.1296	2.5221	2.5465	3.0934		1.7503	2.5040
H9	2.1857	1.0995	2.1175	3.1296	2.5221	3.0934	2.5465	1.7503		2.5040
H10	3.5462	2.2220	1.1072	2.0333	4.3752	3.8537	3.8537	2.5040	2.5040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.092	C1	C2	H8	111.194
C1	C2	H9	111.194	C2	C1	H5	110.514
C2	C1	H6	110.813	C2	C1	H7	110.813
C2	C3	O4	124.796	C2	C3	H10	115.069
C3	C2	H8	107.194	C3	C2	H9	107.194
O4	C3	H10	120.135	H5	C1	H6	108.633
H5	C1	H7	108.633	H6	C1	H7	107.338
H8	C2	H9	105.499

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/LANL2DZ

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	-0.391
3	C	0.009
4	O	-0.246
5	H	0.201
6	H	0.218
7	H	0.218
8	H	0.217
9	H	0.217
10	H	0.171

	x	y	z	Total
	-0.182	3.211	0.000	3.216
CHELPG
AIM
ESP

	x	y	z
x	5.065	-0.018	0.000
y	-0.018	5.641	0.000
z	0.000	0.000	3.852

<r²>	85.701
(<r²>)^1/2	9.257

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)