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	hartrees
Energy at 0K	-193.151330
Energy at 298.15K	-193.157627
HF Energy	-193.151330
Nuclear repulsion energy	118.723418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3129	16.68
2	A'	3055	3055	16.91
3	A'	3016	3016	24.48
4	A'	2875	2875	133.20
5	A'	1823	1823	165.71
6	A'	1493	1493	8.26
7	A'	1441	1441	14.22
8	A'	1418	1418	18.65
9	A'	1404	1404	1.10
10	A'	1362	1362	12.06
11	A'	1114	1114	13.46
12	A'	1004	1004	0.75
13	A'	859	859	24.35
14	A'	673	673	5.71
15	A'	250	250	8.54
16	A"	3130	3130	17.43
17	A"	3041	3041	6.86
18	A"	1485	1485	7.87
19	A"	1276	1276	0.21
20	A"	1143	1143	0.44
21	A"	902	902	1.78
22	A"	662	662	3.96
23	A"	225	225	0.61
24	A"	132	132	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.467	0.000
C2	0.000	0.905	0.000
C3	-0.993	-0.221	0.000
O4	-0.711	-1.390	0.000
H5	2.116	1.331	0.000
H6	1.677	-0.140	0.878
H7	1.677	-0.140	-0.878
H8	-0.236	1.534	0.867
H9	-0.236	1.534	-0.867
H10	-2.059	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5166	2.5402	2.8506	1.0905	1.0902	1.0902	2.1779	2.1779	3.5299
C2	1.5166		1.5012	2.4021	2.1591	2.1614	2.1614	1.0976	1.0976	2.2109
C3	2.5402	1.5012		1.2023	3.4757	2.8116	2.8116	2.0992	2.0992	1.1120
O4	2.8506	2.4021	1.2023		3.9244	2.8345	2.8345	3.0868	3.0868	2.0071
H5	1.0905	2.1591	3.4757	3.9244		1.7687	1.7687	2.5159	2.5159	4.3534
H6	1.0902	2.1614	2.8116	2.8345	1.7687		1.7555	2.5421	3.0834	3.8442
H7	1.0902	2.1614	2.8116	2.8345	1.7687	1.7555		3.0834	2.5421	3.8442
H8	2.1779	1.0976	2.0992	3.0868	2.5159	2.5421	3.0834		1.7347	2.4770
H9	2.1779	1.0976	2.0992	3.0868	2.5159	3.0834	2.5421	1.7347		2.4770
H10	3.5299	2.2109	1.1120	2.0071	4.3534	3.8442	3.8442	2.4770	2.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.643	C1	C2	H8	111.833
C1	C2	H9	111.833	C2	C1	H5	110.755
C2	C1	H6	110.962	C2	C1	H7	110.962
C2	C3	O4	125.008	C2	C3	H10	114.757
C3	C2	H8	106.720	C3	C2	H9	106.720
O4	C3	H10	120.234	H5	C1	H6	108.397
H5	C1	H7	108.397	H6	C1	H7	107.241
H8	C2	H9	104.407

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3PW91/Def2TZVPP

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	-0.242
2	C	-0.056
3	C	0.101
4	O	-0.272
5	H	0.086
6	H	0.090
7	H	0.090
8	H	0.072
9	H	0.072
10	H	0.058

	x	y	z	Total
	0.005	2.719	0.000	2.719
CHELPG
AIM
ESP

	x	y	z
x	6.506	0.030	0.000
y	0.030	6.504	0.000
z	0.000	0.000	4.774

<r²>	84.593
(<r²>)^1/2	9.197

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)