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	hartrees
Energy at 0K	-193.194622
Energy at 298.15K	-193.200956
HF Energy	-193.194622
Nuclear repulsion energy	118.314808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3007	27.73
2	A'	3049	2946	21.26
3	A'	3006	2905	31.04
4	A'	2863	2767	164.34
5	A'	1820	1759	156.01
6	A'	1520	1469	9.51
7	A'	1467	1418	16.95
8	A'	1436	1388	15.60
9	A'	1420	1372	2.16
10	A'	1373	1327	12.06
11	A'	1115	1077	15.74
12	A'	1006	972	0.88
13	A'	849	820	22.14
14	A'	675	653	5.67
15	A'	257	248	8.72
16	A"	3116	3011	29.28
17	A"	3024	2922	14.45
18	A"	1514	1463	8.76
19	A"	1292	1248	0.22
20	A"	1150	1112	0.25
21	A"	907	877	2.22
22	A"	674	651	3.70
23	A"	234	226	0.45
24	A"	138	134	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.463	0.000
C2	0.000	0.912	0.000
C3	-0.999	-0.222	0.000
O4	-0.715	-1.392	0.000
H5	2.130	1.324	0.000
H6	1.681	-0.145	0.878
H7	1.681	-0.145	-0.878
H8	-0.229	1.545	0.869
H9	-0.229	1.545	-0.869
H10	-2.067	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5249	2.5500	2.8566	1.0924	1.0917	1.0917	2.1842	2.1842	3.5432
C2	1.5249		1.5107	2.4121	2.1698	2.1715	2.1715	1.0993	1.0993	2.2219
C3	2.5500	1.5107		1.2043	3.4900	2.8214	2.8214	2.1136	2.1136	1.1140
O4	2.8566	2.4121	1.2043		3.9332	2.8402	2.8402	3.1009	3.1009	2.0104
H5	1.0924	2.1698	3.4900	3.9332		1.7695	1.7695	2.5244	2.5244	4.3729
H6	1.0917	2.1715	2.8214	2.8402	1.7695		1.7566	2.5510	3.0920	3.8571
H7	1.0917	2.1715	2.8214	2.8402	1.7695	1.7566		3.0920	2.5510	3.8571
H8	2.1842	1.0993	2.1136	3.1009	2.5244	2.5510	3.0920		1.7379	2.4959
H9	2.1842	1.0993	2.1136	3.1009	2.5244	3.0920	2.5510	1.7379		2.4959
H10	3.5432	2.2219	1.1140	2.0104	4.3729	3.8571	3.8571	2.4959	2.4959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.285	C1	C2	H8	111.647
C1	C2	H9	111.647	C2	C1	H5	110.920
C2	C1	H6	111.096	C2	C1	H7	111.096
C2	C3	O4	124.965	C2	C3	H10	114.827
C3	C2	H8	107.100	C3	C2	H9	107.100
O4	C3	H10	120.208	H5	C1	H6	108.227
H5	C1	H7	108.227	H6	C1	H7	107.128
H8	C2	H9	104.452

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYPultrafine/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	-0.611
2	C	-0.480
3	C	0.120
4	O	-0.278
5	H	0.209
6	H	0.219
7	H	0.219
8	H	0.224
9	H	0.224
10	H	0.155

	x	y	z	Total
	-0.086	2.578	0.000	2.580
CHELPG
AIM
ESP

	x	y	z
x	5.909	-0.047	0.000
y	-0.047	5.972	0.000
z	0.000	0.000	4.259

<r²>	85.215
(<r²>)^1/2	9.231

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)