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	hartrees
Energy at 0K	-192.967993
Energy at 298.15K	-192.974320
HF Energy	-192.967993
Nuclear repulsion energy	118.824483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3018	18.65
2	A'	3067	2943	16.45
3	A'	3032	2909	24.33
4	A'	2889	2772	144.79
5	A'	1853	1778	161.27
6	A'	1497	1436	9.78
7	A'	1445	1386	12.95
8	A'	1419	1361	20.24
9	A'	1406	1349	2.34
10	A'	1367	1312	13.28
11	A'	1121	1075	14.19
12	A'	1007	966	1.05
13	A'	871	835	23.63
14	A'	679	652	5.97
15	A'	255	245	9.04
16	A"	3146	3018	19.55
17	A"	3060	2936	8.56
18	A"	1488	1428	9.14
19	A"	1278	1226	0.20
20	A"	1146	1099	0.40
21	A"	905	869	2.52
22	A"	666	639	4.41
23	A"	232	223	0.65
24	A"	130	124	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.455	0.000
C2	0.000	0.909	0.000
C3	-0.994	-0.217	0.000
O4	-0.705	-1.383	0.000
H5	2.126	1.311	0.000
H6	1.662	-0.157	0.879
H7	1.662	-0.157	-0.879
H8	-0.232	1.541	0.870
H9	-0.232	1.541	-0.870
H10	-2.062	0.101	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5166	2.5320	2.8308	1.0923	1.0922	1.0922	2.1803	2.1803	3.5265
C2	1.5166		1.5023	2.3987	2.1637	2.1613	2.1613	1.0992	1.0992	2.2144
C3	2.5320	1.5023		1.2013	3.4742	2.7984	2.7984	2.1037	2.1037	1.1140
O4	2.8308	2.3987	1.2013		3.9085	2.8075	2.8075	3.0868	3.0868	2.0106
H5	1.0923	2.1637	3.4742	3.9085		1.7723	1.7723	2.5240	2.5240	4.3590
H6	1.0922	2.1613	2.7984	2.8075	1.7723		1.7573	2.5434	3.0863	3.8347
H7	1.0922	2.1613	2.7984	2.8075	1.7723	1.7573		3.0863	2.5434	3.8347
H8	2.1803	1.0992	2.1037	3.0868	2.5240	2.5434	3.0863		1.7391	2.4849
H9	2.1803	1.0992	2.1037	3.0868	2.5240	3.0863	2.5434	1.7391		2.4849
H10	3.5265	2.2144	1.1140	2.0106	4.3590	3.8347	3.8347	2.4849	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.004	C1	C2	H8	111.929
C1	C2	H9	111.929	C2	C1	H5	111.017
C2	C1	H6	110.836	C2	C1	H7	110.836
C2	C3	O4	124.677	C2	C3	H10	114.832
C3	C2	H8	106.900	C3	C2	H9	106.900
O4	C3	H10	120.491	H5	C1	H6	108.449
H5	C1	H7	108.449	H6	C1	H7	107.123
H8	C2	H9	104.567

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBE1PBE/6-311G**

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	-0.335
2	C	-0.334
3	C	0.175
4	O	-0.285
5	H	0.125
6	H	0.137
7	H	0.137
8	H	0.149
9	H	0.149
10	H	0.083

	x	y	z	Total
	-0.076	2.597	0.000	2.598
CHELPG
AIM
ESP

	x	y	z
x	5.941	-0.043	0.000
y	-0.043	5.982	0.000
z	0.000	0.000	4.295

<r²>	84.189
(<r²>)^1/2	9.175

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)