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	hartrees
Energy at 0K	-193.115099
Energy at 298.15K	-193.121314
HF Energy	-193.115099
Nuclear repulsion energy	117.302097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3025	29.38
2	A'	2974	2967	22.86
3	A'	2923	2916	31.82
4	A'	2747	2740	192.09
5	A'	1737	1733	141.11
6	A'	1484	1480	8.35
7	A'	1428	1424	18.65
8	A'	1396	1392	12.12
9	A'	1378	1374	2.45
10	A'	1323	1320	12.35
11	A'	1078	1075	15.05
12	A'	976	974	1.10
13	A'	813	811	24.37
14	A'	654	652	3.72
15	A'	249	248	8.03
16	A"	3036	3028	31.54
17	A"	2937	2930	15.80
18	A"	1477	1473	8.29
19	A"	1255	1251	0.27
20	A"	1112	1109	0.34
21	A"	879	877	2.05
22	A"	654	652	3.67
23	A"	222	222	0.36
24	A"	124	124	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.471	0.474	0.000
C2	0.000	0.917	0.000
C3	-1.006	-0.226	0.000
O4	-0.722	-1.409	0.000
H5	2.142	1.344	0.000
H6	1.700	-0.137	0.884
H7	1.700	-0.137	-0.884
H8	-0.235	1.555	0.874
H9	-0.235	1.555	-0.874
H10	-2.082	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5358	2.5739	2.8905	1.0991	1.0984	1.0984	2.1997	2.1997	3.5721
C2	1.5358		1.5226	2.4351	2.1845	2.1862	2.1862	1.1068	1.1068	2.2363
C3	2.5739	1.5226		1.2164	3.5183	2.8478	2.8478	2.1280	2.1280	1.1240
O4	2.8905	2.4351	1.2164		3.9730	2.8749	2.8749	3.1276	3.1276	2.0309
H5	1.0991	2.1845	3.5183	3.9730		1.7804	1.7804	2.5412	2.5412	4.4036
H6	1.0984	2.1862	2.8478	2.8749	1.7804		1.7674	2.5695	3.1129	3.8906
H7	1.0984	2.1862	2.8478	2.8749	1.7804	1.7674		3.1129	2.5695	3.8906
H8	2.1997	1.1068	2.1280	3.1276	2.5412	2.5695	3.1129		1.7471	2.5081
H9	2.1997	1.1068	2.1280	3.1276	2.5412	3.1129	2.5695	1.7471		2.5081
H10	3.5721	2.2363	1.1240	2.0309	4.4036	3.8906	3.8906	2.5081	2.5081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.618	C1	C2	H8	111.664
C1	C2	H9	111.664	C2	C1	H5	110.923
C2	C1	H6	111.093	C2	C1	H7	111.093
C2	C3	O4	125.143	C2	C3	H10	114.505
C3	C2	H8	106.997	C3	C2	H9	106.997
O4	C3	H10	120.352	H5	C1	H6	108.231
H5	C1	H7	108.231	H6	C1	H7	107.123
H8	C2	H9	104.233

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: BLYP/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	-0.582
2	C	-0.445
3	C	0.098
4	O	-0.249
5	H	0.198
6	H	0.208
7	H	0.208
8	H	0.212
9	H	0.212
10	H	0.139

	x	y	z	Total
	-0.026	2.471	0.000	2.472
CHELPG
AIM
ESP

	x	y	z
x	6.243	-0.014	0.000
y	-0.014	6.233	0.000
z	0.000	0.000	4.391

<r²>	86.646
(<r²>)^1/2	9.308

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)