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	hartrees
Energy at 0K	-193.094032
Energy at 298.15K	-193.100365
HF Energy	-193.094032
Nuclear repulsion energy	118.634577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3010	18.75
2	A'	3095	2935	16.71
3	A'	3053	2895	24.47
4	A'	2936	2784	140.91
5	A'	1868	1771	142.57
6	A'	1532	1453	9.00
7	A'	1484	1407	13.52
8	A'	1451	1376	15.60
9	A'	1436	1362	2.55
10	A'	1391	1319	9.55
11	A'	1132	1074	15.39
12	A'	1020	967	0.87
13	A'	878	833	20.92
14	A'	681	645	5.62
15	A'	258	245	9.07
16	A"	3178	3014	18.07
17	A"	3085	2925	9.47
18	A"	1528	1449	7.53
19	A"	1297	1230	0.13
20	A"	1160	1100	0.10
21	A"	912	864	3.13
22	A"	678	643	4.28
23	A"	234	221	0.36
24	A"	134	127	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.451	0.000
C2	0.000	0.914	0.000
C3	-0.996	-0.214	0.000
O4	-0.705	-1.386	0.000
H5	2.129	1.304	0.000
H6	1.658	-0.162	0.880
H7	1.658	-0.162	-0.880
H8	-0.225	1.547	0.871
H9	-0.225	1.547	-0.871
H10	-2.062	0.101	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5191	2.5313	2.8284	1.0929	1.0925	1.0925	2.1806	2.1806	3.5264
C2	1.5191		1.5048	2.4055	2.1647	2.1636	2.1636	1.0996	1.0996	2.2169
C3	2.5313	1.5048		1.2074	3.4743	2.7965	2.7965	2.1101	2.1101	1.1121
O4	2.8284	2.4055	1.2074		3.9072	2.8027	2.8027	3.0965	3.0965	2.0134
H5	1.0929	2.1647	3.4743	3.9072		1.7732	1.7732	2.5221	2.5221	4.3609
H6	1.0925	2.1636	2.7965	2.8027	1.7732		1.7595	2.5429	3.0871	3.8322
H7	1.0925	2.1636	2.7965	2.8027	1.7732	1.7595		3.0871	2.5429	3.8322
H8	2.1806	1.0996	2.1101	3.0965	2.5221	2.5429	3.0871		1.7413	2.4947
H9	2.1806	1.0996	2.1101	3.0965	2.5221	3.0871	2.5429	1.7413		2.4947
H10	3.5264	2.2169	1.1121	2.0134	4.3609	3.8322	3.8322	2.4947	2.4947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.666	C1	C2	H8	111.758
C1	C2	H9	111.758	C2	C1	H5	110.885
C2	C1	H6	110.819	C2	C1	H7	110.819
C2	C3	O4	124.608	C2	C3	H10	114.982
C3	C2	H8	107.206	C3	C2	H9	107.206
O4	C3	H10	120.410	H5	C1	H6	108.462
H5	C1	H7	108.462	H6	C1	H7	107.272
H8	C2	H9	104.708

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: mPW1PW91/6-31G*

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	-0.515
2	C	-0.418
3	C	0.247
4	O	-0.388
5	H	0.173
6	H	0.191
7	H	0.191
8	H	0.195
9	H	0.195
10	H	0.130

	x	y	z	Total
	-0.072	2.594	0.000	2.595
CHELPG
AIM
ESP

	x	y	z
x	5.432	0.004	0.000
y	0.004	5.614	0.000
z	0.000	0.000	3.936

<r²>	84.049
(<r²>)^1/2	9.168

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)