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	hartrees
Energy at 0K	-192.011484
Energy at 298.15K	-192.017855
HF Energy	-192.011484
Nuclear repulsion energy	118.072340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3029	14.99
2	A'	3076	2956	13.20
3	A'	3038	2921	17.93
4	A'	2911	2798	137.13
5	A'	1752	1684	77.03
6	A'	1558	1497	9.76
7	A'	1497	1439	24.18
8	A'	1465	1408	16.39
9	A'	1440	1384	4.76
10	A'	1364	1311	13.99
11	A'	1124	1080	21.06
12	A'	1028	988	0.79
13	A'	858	825	22.25
14	A'	687	660	2.58
15	A'	267	257	10.45
16	A"	3151	3029	15.83
17	A"	3068	2949	4.76
18	A"	1558	1498	10.23
19	A"	1316	1265	0.16
20	A"	1170	1124	1.06
21	A"	938	902	2.50
22	A"	699	672	9.37
23	A"	238	229	0.40
24	A"	122	117	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.442	0.424	0.000
C2	0.000	0.937	0.000
C3	-1.000	-0.197	0.000
O4	-0.698	-1.389	0.000
H5	2.155	1.254	0.000
H6	1.622	-0.198	0.883
H7	1.622	-0.198	-0.883
H8	-0.205	1.567	0.880
H9	-0.205	1.567	-0.880
H10	-2.057	0.136	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5304	2.5191	2.8046	1.0946	1.0948	1.0948	2.1894	2.1894	3.5110
C2	1.5304		1.5116	2.4288	2.1779	2.1679	2.1679	1.1016	1.1016	2.2078
C3	2.5191	1.5116		1.2301	3.4722	2.7669	2.7669	2.1256	2.1256	1.1090
O4	2.8046	2.4288	1.2301		3.8893	2.7538	2.7538	3.1240	3.1240	2.0435
H5	1.0946	2.1779	3.4722	3.8893		1.7809	1.7809	2.5376	2.5376	4.3580
H6	1.0948	2.1679	2.7669	2.7538	1.7809		1.7657	2.5408	3.0923	3.7991
H7	1.0948	2.1679	2.7669	2.7538	1.7809	1.7657		3.0923	2.5408	3.7991
H8	2.1894	1.1016	2.1256	3.1240	2.5376	2.5408	3.0923		1.7596	2.5008
H9	2.1894	1.1016	2.1256	3.1240	2.5376	3.0923	2.5408	1.7596		2.5008
H10	3.5110	2.2078	1.1090	2.0435	4.3580	3.7991	3.7991	2.5008	2.5008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.808	C1	C2	H8	111.540
C1	C2	H9	111.540	C2	C1	H5	111.044
C2	C1	H6	110.241	C2	C1	H7	110.241
C2	C3	O4	124.397	C2	C3	H10	113.919
C3	C2	H8	107.832	C3	C2	H9	107.832
O4	C3	H10	121.684	H5	C1	H6	108.864
H5	C1	H7	108.864	H6	C1	H7	107.501
H8	C2	H9	106.010

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3PW91/3-21G

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	-0.608
2	C	-0.564
3	C	0.256
4	O	-0.418
5	H	0.211
6	H	0.229
7	H	0.229
8	H	0.244
9	H	0.244
10	H	0.177

	x	y	z	Total
	-0.109	2.480	0.000	2.482
CHELPG
AIM
ESP

	x	y	z
x	5.034	-0.031	0.000
y	-0.031	5.269	0.000
z	0.000	0.000	3.608

<r²>	84.114
(<r²>)^1/2	9.171

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)