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	hartrees
Energy at 0K	-192.031815
Energy at 298.15K	-192.038210
HF Energy	-192.031815
Nuclear repulsion energy	118.345729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3027	14.06
2	A'	3093	2953	12.63
3	A'	3058	2919	17.53
4	A'	2942	2808	129.14
5	A'	1769	1689	78.14
6	A'	1565	1494	10.12
7	A'	1505	1436	24.31
8	A'	1474	1407	17.36
9	A'	1448	1382	4.76
10	A'	1373	1311	14.49
11	A'	1131	1080	21.44
12	A'	1036	989	0.74
13	A'	868	828	21.83
14	A'	692	661	2.88
15	A'	272	259	10.76
16	A"	3169	3026	14.65
17	A"	3089	2949	4.21
18	A"	1566	1495	10.62
19	A"	1324	1264	0.15
20	A"	1177	1124	1.08
21	A"	944	901	2.48
22	A"	703	672	9.55
23	A"	241	230	0.46
24	A"	124	118	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.437	0.418	0.000
C2	0.000	0.937	0.000
C3	-0.998	-0.194	0.000
O4	-0.694	-1.384	0.000
H5	2.153	1.244	0.000
H6	1.614	-0.204	0.881
H7	1.614	-0.204	-0.881
H8	-0.202	1.566	0.879
H9	-0.202	1.566	-0.879
H10	-2.055	0.135	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5280	2.5114	2.7909	1.0930	1.0932	1.0932	2.1861	2.1861	3.5032
C2	1.5280		1.5087	2.4222	2.1751	2.1642	2.1642	1.0998	1.0998	2.2056
C3	2.5114	1.5087		1.2277	3.4643	2.7572	2.7572	2.1228	2.1228	1.1062
O4	2.7909	2.4222	1.2277		3.8745	2.7380	2.7380	3.1173	3.1173	2.0387
H5	1.0930	2.1751	3.4643	3.8745		1.7786	1.7786	2.5348	2.5348	4.3516
H6	1.0932	2.1642	2.7572	2.7380	1.7786		1.7630	2.5364	3.0874	3.7882
H7	1.0932	2.1642	2.7572	2.7380	1.7786	1.7630		3.0874	2.5364	3.7882
H8	2.1861	1.0998	2.1228	3.1173	2.5348	2.5364	3.0874		1.7578	2.5006
H9	2.1861	1.0998	2.1228	3.1173	2.5348	3.0874	2.5364	1.7578		2.5006
H10	3.5032	2.2056	1.1062	2.0387	4.3516	3.7882	3.7882	2.5006	2.5006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.584	C1	C2	H8	111.552
C1	C2	H9	111.552	C2	C1	H5	111.087
C2	C1	H6	110.205	C2	C1	H7	110.205
C2	C3	O4	124.220	C2	C3	H10	114.130
C3	C2	H8	107.904	C3	C2	H9	107.904
O4	C3	H10	121.651	H5	C1	H6	108.891
H5	C1	H7	108.891	H6	C1	H7	107.473
H8	C2	H9	106.089

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: mPW1PW91/3-21G

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	-0.617
2	C	-0.577
3	C	0.260
4	O	-0.425
5	H	0.215
6	H	0.233
7	H	0.233
8	H	0.248
9	H	0.248
10	H	0.183

	x	y	z	Total
	-0.135	2.504	0.000	2.507
CHELPG
AIM
ESP

	x	y	z
x	4.981	-0.040	0.000
y	-0.040	5.228	0.000
z	0.000	0.000	3.584

<r²>	83.701
(<r²>)^1/2	9.149

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)