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	hartrees
Energy at 0K	-192.082971
Energy at 298.15K	-192.089336
HF Energy	-192.082971
Nuclear repulsion energy	117.899162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3028	17.71
2	A'	3071	2963	13.90
3	A'	3032	2925	18.45
4	A'	2902	2800	138.75
5	A'	1743	1682	75.88
6	A'	1565	1510	8.40
7	A'	1508	1455	21.26
8	A'	1471	1420	11.59
9	A'	1442	1391	5.15
10	A'	1365	1317	11.65
11	A'	1120	1081	20.08
12	A'	1019	983	1.55
13	A'	846	816	21.09
14	A'	684	660	2.75
15	A'	270	261	10.14
16	A"	3137	3027	19.20
17	A"	3055	2948	6.49
18	A"	1565	1510	8.43
19	A"	1319	1273	0.21
20	A"	1173	1132	0.75
21	A"	937	904	2.35
22	A"	704	679	7.09
23	A"	237	229	0.38
24	A"	120	116	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.423	0.000
C2	0.000	0.939	0.000
C3	-1.003	-0.198	0.000
O4	-0.700	-1.390	0.000
H5	2.158	1.254	0.000
H6	1.627	-0.198	0.882
H7	1.627	-0.198	-0.882
H8	-0.204	1.569	0.879
H9	-0.204	1.569	-0.879
H10	-2.060	0.136	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5357	2.5272	2.8103	1.0937	1.0939	1.0939	2.1927	2.1927	3.5183
C2	1.5357		1.5163	2.4325	2.1811	2.1718	2.1718	1.1004	1.1004	2.2112
C3	2.5272	1.5163		1.2304	3.4788	2.7739	2.7739	2.1292	2.1292	1.1083
O4	2.8103	2.4325	1.2304		3.8938	2.7596	2.7596	3.1267	3.1267	2.0441
H5	1.0937	2.1811	3.4788	3.8938		1.7798	1.7798	2.5398	2.5398	4.3639
H6	1.0939	2.1718	2.7739	2.7596	1.7798		1.7647	2.5436	3.0941	3.8054
H7	1.0939	2.1718	2.7739	2.7596	1.7798	1.7647		3.0941	2.5436	3.8054
H8	2.1927	1.1004	2.1292	3.1267	2.5398	2.5436	3.0941		1.7586	2.5046
H9	2.1927	1.1004	2.1292	3.1267	2.5398	3.0941	2.5436	1.7586		2.5046
H10	3.5183	2.2112	1.1083	2.0441	4.3639	3.8054	3.8054	2.5046	2.5046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.795	C1	C2	H8	111.494
C1	C2	H9	111.494	C2	C1	H5	110.976
C2	C1	H6	110.231	C2	C1	H7	110.231
C2	C3	O4	124.321	C2	C3	H10	113.901
C3	C2	H8	107.856	C3	C2	H9	107.856
O4	C3	H10	121.779	H5	C1	H6	108.894
H5	C1	H7	108.894	H6	C1	H7	107.532
H8	C2	H9	106.076

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3LYP/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	-0.543
2	C	-0.506
3	C	0.267
4	O	-0.412
5	H	0.188
6	H	0.206
7	H	0.206
8	H	0.219
9	H	0.219
10	H	0.156

	x	y	z	Total
	-0.107	2.413	0.000	2.415
CHELPG
AIM
ESP	-0.080	2.369	0.000	2.370

	x	y	z
x	5.030	-0.032	0.000
y	-0.032	5.253	0.000
z	0.000	0.000	3.597

<r²>	84.441
(<r²>)^1/2	9.189

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)