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	hartrees
Energy at 0K	-192.082971
Energy at 298.15K	-192.089326
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	3019	17.71
2	A'	3071	2955	13.90
3	A'	3032	2917	18.45
4	A'	2902	2792	138.75
5	A'	1743	1677	75.88
6	A'	1565	1506	8.40
7	A'	1508	1450	21.26
8	A'	1471	1415	11.59
9	A'	1442	1387	5.15
10	A'	1365	1313	11.65
11	A'	1120	1078	20.08
12	A'	1019	980	1.55
13	A'	846	814	21.09
14	A'	684	658	2.75
15	A'	270	260	10.14
16	A"	3137	3018	19.20
17	A"	3055	2939	6.49
18	A"	1565	1506	8.43
19	A"	1319	1269	0.21
20	A"	1173	1129	0.75
21	A"	937	901	2.35
22	A"	704	677	7.09
23	A"	237	228	0.38
24	A"	120	115	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

	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)