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	hartrees
Energy at 0K	-193.123185
Energy at 298.15K	-193.129391
HF Energy	-193.123185
Nuclear repulsion energy	117.323098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3021	25.05
2	A'	2972	2961	20.53
3	A'	2922	2910	28.02
4	A'	2744	2733	181.31
5	A'	1733	1726	140.68
6	A'	1468	1462	7.36
7	A'	1411	1406	16.38
8	A'	1384	1379	11.88
9	A'	1368	1363	1.77
10	A'	1314	1309	12.48
11	A'	1072	1068	15.13
12	A'	973	969	1.17
13	A'	811	808	25.51
14	A'	652	650	3.89
15	A'	248	247	8.02
16	A"	3034	3022	27.06
17	A"	2937	2926	13.41
18	A"	1459	1454	7.37
19	A"	1243	1239	0.33
20	A"	1108	1103	0.39
21	A"	878	874	2.07
22	A"	652	649	3.47
23	A"	220	219	0.40
24	A"	119	118	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.471	0.473	0.000
C2	0.000	0.917	0.000
C3	-1.007	-0.225	0.000
O4	-0.721	-1.408	0.000
H5	2.142	1.343	0.000
H6	1.696	-0.138	0.884
H7	1.696	-0.138	-0.884
H8	-0.236	1.552	0.874
H9	-0.236	1.552	-0.874
H10	-2.081	0.104	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5367	2.5746	2.8886	1.0986	1.0982	1.0982	2.2008	2.2008	3.5710
C2	1.5367		1.5224	2.4338	2.1838	2.1845	2.1845	1.1062	1.1062	2.2337
C3	2.5746	1.5224		1.2167	3.5177	2.8455	2.8455	2.1254	2.1254	1.1233
O4	2.8886	2.4338	1.2167		3.9705	2.8702	2.8702	3.1242	3.1242	2.0336
H5	1.0986	2.1838	3.5177	3.9705		1.7818	1.7818	2.5420	2.5420	4.4005
H6	1.0982	2.1845	2.8455	2.8702	1.7818		1.7683	2.5674	3.1117	3.8868
H7	1.0982	2.1845	2.8455	2.8702	1.7818	1.7683		3.1117	2.5674	3.8868
H8	2.2008	1.1062	2.1254	3.1242	2.5420	2.5674	3.1117		1.7484	2.5026
H9	2.2008	1.1062	2.1254	3.1242	2.5420	3.1117	2.5674	1.7484		2.5026
H10	3.5710	2.2337	1.1233	2.0336	4.4005	3.8868	3.8868	2.5026	2.5026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.625	C1	C2	H8	111.725
C1	C2	H9	111.725	C2	C1	H5	110.831
C2	C1	H6	110.914	C2	C1	H7	110.914
C2	C3	O4	125.007	C2	C3	H10	114.343
C3	C2	H8	106.840	C3	C2	H9	106.840
O4	C3	H10	120.650	H5	C1	H6	108.408
H5	C1	H7	108.408	H6	C1	H7	107.240
H8	C2	H9	104.418

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	-0.279
2	C	-0.253
3	C	0.139
4	O	-0.249
5	H	0.103
6	H	0.114
7	H	0.114
8	H	0.123
9	H	0.123
10	H	0.064

	x	y	z	Total
	-0.013	2.471	0.000	2.471
CHELPG
AIM
ESP

	x	y	z
x	6.346	-0.004	0.000
y	-0.004	6.295	0.000
z	0.000	0.000	4.463

<r²>	86.544
(<r²>)^1/2	9.303

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)