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	hartrees
Energy at 0K	-193.147139
Energy at 298.15K	-193.153472
HF Energy	-193.147139
Nuclear repulsion energy	118.839160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3012	19.84
2	A'	3071	2938	17.28
3	A'	3035	2903	25.43
4	A'	2898	2772	144.48
5	A'	1850	1770	161.76
6	A'	1503	1438	9.43
7	A'	1451	1388	13.51
8	A'	1424	1362	19.75
9	A'	1411	1350	1.90
10	A'	1371	1312	12.53
11	A'	1122	1073	14.69
12	A'	1010	966	0.91
13	A'	869	831	23.41
14	A'	680	650	6.13
15	A'	255	244	9.01
16	A"	3149	3013	20.81
17	A"	3062	2930	9.33
18	A"	1495	1430	8.79
19	A"	1283	1227	0.20
20	A"	1149	1099	0.37
21	A"	908	869	2.46
22	A"	669	640	4.31
23	A"	232	222	0.65
24	A"	130	125	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.456	0.000
C2	0.000	0.909	0.000
C3	-0.994	-0.217	0.000
O4	-0.706	-1.383	0.000
H5	2.124	1.312	0.000
H6	1.663	-0.155	0.878
H7	1.663	-0.155	-0.878
H8	-0.231	1.540	0.869
H9	-0.231	1.540	-0.869
H10	-2.060	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5173	2.5333	2.8325	1.0911	1.0908	1.0908	2.1788	2.1788	3.5264
C2	1.5173		1.5026	2.3990	2.1621	2.1610	2.1610	1.0979	1.0979	2.2140
C3	2.5333	1.5026		1.2011	3.4733	2.7997	2.7997	2.1037	2.1037	1.1120
O4	2.8325	2.3990	1.2011		3.9086	2.8100	2.8100	3.0864	3.0864	2.0078
H5	1.0911	2.1621	3.4733	3.9086		1.7703	1.7703	2.5202	2.5202	4.3569
H6	1.0908	2.1610	2.7997	2.8100	1.7703		1.7558	2.5413	3.0837	3.8343
H7	1.0908	2.1610	2.7997	2.8100	1.7703	1.7558		3.0837	2.5413	3.8343
H8	2.1788	1.0979	2.1037	3.0864	2.5202	2.5413	3.0837		1.7375	2.4858
H9	2.1788	1.0979	2.1037	3.0864	2.5202	3.0837	2.5413	1.7375		2.4858
H10	3.5264	2.2140	1.1120	2.0078	4.3569	3.8343	3.8343	2.4858	2.4858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.040	C1	C2	H8	111.841
C1	C2	H9	111.841	C2	C1	H5	110.915
C2	C1	H6	110.843	C2	C1	H7	110.843
C2	C3	O4	124.695	C2	C3	H10	114.905
C3	C2	H8	106.956	C3	C2	H9	106.956
O4	C3	H10	120.400	H5	C1	H6	108.463
H5	C1	H7	108.463	H6	C1	H7	107.190
H8	C2	H9	104.608

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: mPW1PW91/6-311G**

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	-0.329
2	C	-0.328
3	C	0.179
4	O	-0.291
5	H	0.123
6	H	0.135
7	H	0.135
8	H	0.146
9	H	0.146
10	H	0.082

	x	y	z	Total
	-0.079	2.614	0.000	2.616
CHELPG
AIM
ESP

	x	y	z
x	5.905	-0.039	0.000
y	-0.039	5.959	0.000
z	0.000	0.000	4.275

<r²>	84.171
(<r²>)^1/2	9.174

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)