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	hartrees
Energy at 0K	-193.164107
Energy at 298.15K	-193.170442
HF Energy	-193.164107
Nuclear repulsion energy	118.834629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3005	17.26
2	A'	3073	2932	16.47
3	A'	3037	2898	23.53
4	A'	2904	2770	130.41
5	A'	1842	1758	168.83
6	A'	1503	1434	9.80
7	A'	1455	1388	13.23
8	A'	1432	1366	20.44
9	A'	1418	1352	2.46
10	A'	1374	1311	12.03
11	A'	1123	1071	13.93
12	A'	1012	966	0.94
13	A'	866	827	24.02
14	A'	681	650	5.39
15	A'	254	243	8.84
16	A"	3151	3006	18.18
17	A"	3065	2924	7.37
18	A"	1497	1428	8.75
19	A"	1285	1226	0.34
20	A"	1152	1099	0.38
21	A"	910	868	2.29
22	A"	669	638	3.88
23	A"	229	218	0.51
24	A"	134	128	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.463	0.000
C2	0.000	0.906	0.000
C3	-0.992	-0.219	0.000
O4	-0.710	-1.387	0.000
H5	2.117	1.325	0.000
H6	1.671	-0.144	0.877
H7	1.671	-0.144	-0.877
H8	-0.234	1.534	0.868
H9	-0.234	1.534	-0.868
H10	-2.057	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5156	2.5353	2.8436	1.0902	1.0899	1.0899	2.1761	2.1761	3.5257
C2	1.5156		1.5003	2.4005	2.1577	2.1601	2.1601	1.0970	1.0970	2.2106
C3	2.5353	1.5003		1.2016	3.4715	2.8054	2.8054	2.0987	2.0987	1.1106
O4	2.8436	2.4005	1.2016		3.9175	2.8258	2.8258	3.0849	3.0849	2.0042
H5	1.0902	2.1577	3.4715	3.9175		1.7684	1.7684	2.5145	2.5145	4.3508
H6	1.0899	2.1601	2.8054	2.8258	1.7684		1.7548	2.5394	3.0814	3.8378
H7	1.0899	2.1601	2.8054	2.8258	1.7684	1.7548		3.0814	2.5394	3.8378
H8	2.1761	1.0970	2.0987	3.0849	2.5145	2.5394	3.0814		1.7360	2.4789
H9	2.1761	1.0970	2.0987	3.0849	2.5145	3.0814	2.5394	1.7360		2.4789
H10	3.5257	2.2106	1.1106	2.0042	4.3508	3.8378	3.8378	2.4789	2.4789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.418	C1	C2	H8	111.807
C1	C2	H9	111.807	C2	C1	H5	110.741
C2	C1	H6	110.947	C2	C1	H7	110.947
C2	C3	O4	124.996	C2	C3	H10	114.886
C3	C2	H8	106.779	C3	C2	H9	106.779
O4	C3	H10	120.118	H5	C1	H6	108.427
H5	C1	H7	108.427	H6	C1	H7	107.228
H8	C2	H9	104.609

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: mPW1PW91/TZVP

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	-0.359
2	C	-0.159
3	C	0.092
4	O	-0.276
5	H	0.123
6	H	0.128
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.066

	x	y	z	Total
	-0.039	2.782	0.000	2.782
CHELPG
AIM
ESP

	x	y	z
x	6.146	-0.033	0.000
y	-0.033	6.334	0.000
z	0.000	0.000	4.553

<r²>	84.433
(<r²>)^1/2	9.189

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)