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	hartrees
Energy at 0K	-193.090282
Energy at 298.15K	-193.096479
HF Energy	-193.090282
Nuclear repulsion energy	116.966471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3042	21.94
2	A'	2973	2973	20.68
3	A'	2927	2927	28.61
4	A'	2769	2769	156.24
5	A'	1711	1711	160.52
6	A'	1436	1436	7.18
7	A'	1386	1386	13.01
8	A'	1363	1363	16.27
9	A'	1348	1348	1.06
10	A'	1299	1299	11.11
11	A'	1068	1068	12.01
12	A'	966	966	1.16
13	A'	819	819	24.44
14	A'	644	644	4.15
15	A'	244	244	7.81
16	A"	3044	3044	22.90
17	A"	2947	2947	10.22
18	A"	1429	1429	6.54
19	A"	1225	1225	0.46
20	A"	1095	1095	0.69
21	A"	865	865	1.26
22	A"	637	637	3.17
23	A"	216	216	0.61
24	A"	128	128	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.475	0.482	0.000
C2	0.000	0.914	0.000
C3	-1.007	-0.225	0.000
O4	-0.723	-1.416	0.000
H5	2.136	1.366	0.000
H6	1.707	-0.128	0.889
H7	1.707	-0.128	-0.889
H8	-0.244	1.550	0.878
H9	-0.244	1.550	-0.878
H10	-2.085	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5372	2.5812	2.9048	1.1038	1.1034	1.1034	2.2060	2.2060	3.5812
C2	1.5372		1.5204	2.4396	2.1838	2.1891	2.1891	1.1114	1.1114	2.2385
C3	2.5812	1.5204		1.2242	3.5233	2.8582	2.8582	2.1224	2.1224	1.1264
O4	2.9048	2.4396	1.2242		3.9899	2.8911	2.8911	3.1301	3.1301	2.0383
H5	1.1038	2.1838	3.5233	3.9899		1.7911	1.7911	2.5437	2.5437	4.4075
H6	1.1034	2.1891	2.8582	2.8911	1.7911		1.7789	2.5735	3.1221	3.9025
H7	1.1034	2.1891	2.8582	2.8911	1.7911	1.7789		3.1221	2.5735	3.9025
H8	2.2060	1.1114	2.1224	3.1301	2.5437	2.5735	3.1221		1.7565	2.5028
H9	2.2060	1.1114	2.1224	3.1301	2.5437	3.1221	2.5735	1.7565		2.5028
H10	3.5812	2.2385	1.1264	2.0383	4.4075	3.9025	3.9025	2.5028	2.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.175	C1	C2	H8	111.787
C1	C2	H9	111.787	C2	C1	H5	110.483
C2	C1	H6	110.926	C2	C1	H7	110.926
C2	C3	O4	125.117	C2	C3	H10	114.684
C3	C2	H8	106.466	C3	C2	H9	106.466
O4	C3	H10	120.199	H5	C1	H6	108.482
H5	C1	H7	108.482	H6	C1	H7	107.435
H8	C2	H9	104.411

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: BLYP/daug-cc-pVDZ

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	1.320
2	C	1.724
3	C	0.955
4	O	-0.470
5	H	-0.501
6	H	-0.389
7	H	-0.389
8	H	-0.792
9	H	-0.792
10	H	-0.667

	x	y	z	Total
	0.075	2.731	0.000	2.732
CHELPG
AIM
ESP

	x	y	z
x	7.483	0.072	0.000
y	0.072	7.453	0.000
z	0.000	0.000	5.410

<r²>	87.308
(<r²>)^1/2	9.344

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)