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	hartrees
Energy at 0K	-191.983600
Energy at 298.15K	-191.990103
HF Energy	-191.983600
Nuclear repulsion energy	118.703483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3040	14.63
2	A'	3098	2964	12.19
3	A'	3063	2930	16.85
4	A'	2948	2821	127.06
5	A'	1767	1691	77.02
6	A'	1566	1498	9.76
7	A'	1503	1438	23.16
8	A'	1476	1412	16.72
9	A'	1443	1380	4.68
10	A'	1370	1311	14.84
11	A'	1132	1083	20.54
12	A'	1033	988	0.70
13	A'	870	833	21.59
14	A'	694	663	3.01
15	A'	293	280	10.58
16	A"	3173	3036	15.15
17	A"	3095	2961	4.35
18	A"	1571	1503	10.45
19	A"	1319	1262	0.16
20	A"	1175	1124	1.12
21	A"	941	900	2.33
22	A"	704	673	8.95
23	A"	261	250	0.18
24	A"	156	149	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	0.404	0.000
C2	0.000	0.941	0.000
C3	-0.998	-0.188	0.000
O4	-0.684	-1.373	0.000
H5	2.156	1.216	0.000
H6	1.593	-0.222	0.879
H7	1.593	-0.222	-0.879
H8	-0.196	1.570	0.878
H9	-0.196	1.570	-0.878
H10	-2.055	0.133	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5262	2.4979	2.7607	1.0910	1.0915	1.0915	2.1843	2.1843	3.4941
C2	1.5262		1.5070	2.4134	2.1740	2.1594	2.1594	1.0977	1.0977	2.2084
C3	2.4979	1.5070		1.2263	3.4532	2.7368	2.7368	2.1223	2.1223	1.1044
O4	2.7607	2.4134	1.2263		3.8439	2.6993	2.6993	3.1100	3.1100	2.0365
H5	1.0910	2.1740	3.4532	3.8439		1.7770	1.7770	2.5361	2.5361	4.3488
H6	1.0915	2.1594	2.7368	2.6993	1.7770		1.7588	2.5322	3.0823	3.7695
H7	1.0915	2.1594	2.7368	2.6993	1.7770	1.7588		3.0823	2.5322	3.7695
H8	2.1843	1.0977	2.1223	3.1100	2.5361	2.5322	3.0823		1.7559	2.5084
H9	2.1843	1.0977	2.1223	3.1100	2.5361	3.0823	2.5322	1.7559		2.5084
H10	3.4941	2.2084	1.1044	2.0365	4.3488	3.7695	3.7695	2.5084	2.5084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.873	C1	C2	H8	111.666
C1	C2	H9	111.666	C2	C1	H5	111.247
C2	C1	H6	110.053	C2	C1	H7	110.053
C2	C3	O4	123.674	C2	C3	H10	114.615
C3	C2	H8	108.102	C3	C2	H9	108.102
O4	C3	H10	121.711	H5	C1	H6	109.023
H5	C1	H7	109.023	H6	C1	H7	107.348
H8	C2	H9	106.220

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B1B95/3-21G

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	-0.597
2	C	-0.564
3	C	0.260
4	O	-0.420
5	H	0.208
6	H	0.226
7	H	0.226
8	H	0.242
9	H	0.242
10	H	0.177

	x	y	z	Total
	-0.163	2.461	0.000	2.467
CHELPG
AIM
ESP

	x	y	z
x	4.987	-0.047	0.000
y	-0.047	5.214	0.000
z	0.000	0.000	3.581

<r²>	82.987
(<r²>)^1/2	9.110

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)