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	hartrees
Energy at 0K	-192.022738
Energy at 298.15K	-192.029085
HF Energy	-192.022738
Nuclear repulsion energy	118.224176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	14.09
2	A'	3106	3106	11.92
3	A'	3076	3076	15.59
4	A'	2951	2951	127.15
5	A'	1783	1783	79.99
6	A'	1565	1565	10.54
7	A'	1511	1511	24.13
8	A'	1481	1481	18.25
9	A'	1450	1450	4.34
10	A'	1382	1382	14.97
11	A'	1134	1134	22.30
12	A'	1037	1037	0.88
13	A'	863	863	21.39
14	A'	694	694	3.10
15	A'	270	270	10.83
16	A"	3183	3183	14.32
17	A"	3109	3109	4.23
18	A"	1571	1571	11.06
19	A"	1328	1328	0.16
20	A"	1180	1180	1.08
21	A"	947	947	2.53
22	A"	706	706	9.41
23	A"	229	229	0.51
24	A"	104	104	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.441	0.421	0.000
C2	0.000	0.937	0.000
C3	-1.000	-0.197	0.000
O4	-0.698	-1.385	0.000
H5	2.153	1.250	0.000
H6	1.621	-0.199	0.882
H7	1.621	-0.199	-0.882
H8	-0.201	1.564	0.880
H9	-0.201	1.564	-0.880
H10	-2.055	0.132	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5311	2.5182	2.8004	1.0930	1.0931	1.0931	2.1861	2.1861	3.5088
C2	1.5311		1.5119	2.4256	2.1759	2.1673	2.1673	1.0988	1.0988	2.2075
C3	2.5182	1.5119		1.2263	3.4694	2.7654	2.7654	2.1245	2.1245	1.1057
O4	2.8004	2.4256	1.2263		3.8833	2.7506	2.7506	3.1181	3.1181	2.0360
H5	1.0930	2.1759	3.4694	3.8833		1.7783	1.7783	2.5328	2.5328	4.3547
H6	1.0931	2.1673	2.7654	2.7506	1.7783		1.7643	2.5357	3.0877	3.7954
H7	1.0931	2.1673	2.7654	2.7506	1.7783	1.7643		3.0877	2.5357	3.7954
H8	2.1861	1.0988	2.1245	3.1181	2.5328	2.5357	3.0877		1.7593	2.5027
H9	2.1861	1.0988	2.1245	3.1181	2.5328	3.0877	2.5357	1.7593		2.5027
H10	3.5088	2.2075	1.1057	2.0360	4.3547	3.7954	3.7954	2.5027	2.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.691	C1	C2	H8	111.390
C1	C2	H9	111.390	C2	C1	H5	110.928
C2	C1	H6	110.244	C2	C1	H7	110.244
C2	C3	O4	124.368	C2	C3	H10	114.086
C3	C2	H8	107.880	C3	C2	H9	107.880
O4	C3	H10	121.546	H5	C1	H6	108.867
H5	C1	H7	108.867	H6	C1	H7	107.611
H8	C2	H9	106.367

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/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	-0.602
2	C	-0.562
3	C	0.262
4	O	-0.426
5	H	0.209
6	H	0.227
7	H	0.227
8	H	0.241
9	H	0.241
10	H	0.180

	x	y	z	Total
	-0.154	2.529	0.000	2.534
CHELPG
AIM
ESP

	x	y	z
x	4.938	-0.050	0.000
y	-0.050	5.202	0.000
z	0.000	0.000	3.590

<r²>	83.943
(<r²>)^1/2	9.162

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)