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	hartrees
Energy at 0K	-193.063683
Energy at 298.15K	-193.069990
HF Energy	-193.063683
Nuclear repulsion energy	118.743048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3032	17.67
2	A'	3086	2952	19.15
3	A'	3049	2917	26.48
4	A'	2932	2805	129.14
5	A'	1850	1770	179.03
6	A'	1504	1439	9.41
7	A'	1454	1391	14.74
8	A'	1426	1364	18.90
9	A'	1413	1352	3.28
10	A'	1372	1313	10.12
11	A'	1121	1072	12.84
12	A'	1009	965	1.07
13	A'	874	836	22.31
14	A'	675	645	5.67
15	A'	245	235	9.04
16	A"	3171	3034	17.88
17	A"	3082	2948	7.67
18	A"	1495	1430	9.13
19	A"	1277	1222	0.40
20	A"	1145	1095	0.46
21	A"	903	864	2.01
22	A"	667	638	4.12
23	A"	229	219	0.62
24	A"	136	130	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.456	0.000
C2	0.000	0.910	0.000
C3	-0.994	-0.214	0.000
O4	-0.705	-1.387	0.000
H5	2.121	1.314	0.000
H6	1.663	-0.154	0.878
H7	1.663	-0.154	-0.878
H8	-0.232	1.540	0.869
H9	-0.232	1.540	-0.869
H10	-2.060	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5160	2.5315	2.8330	1.0909	1.0908	1.0908	2.1783	2.1783	3.5256
C2	1.5160		1.5006	2.4023	2.1595	2.1606	2.1606	1.0978	1.0978	2.2152
C3	2.5315	1.5006		1.2081	3.4702	2.7997	2.7997	2.1005	2.1005	1.1103
O4	2.8330	2.4023	1.2081		3.9089	2.8105	2.8105	3.0892	3.0892	2.0095
H5	1.0909	2.1595	3.4702	3.9089		1.7701	1.7701	2.5185	2.5185	4.3554
H6	1.0908	2.1606	2.7997	2.8105	1.7701		1.7558	2.5414	3.0837	3.8341
H7	1.0908	2.1606	2.7997	2.8105	1.7701	1.7558		3.0837	2.5414	3.8341
H8	2.1783	1.0978	2.1005	3.0892	2.5185	2.5414	3.0837		1.7373	2.4864
H9	2.1783	1.0978	2.1005	3.0892	2.5185	3.0837	2.5414	1.7373		2.4864
H10	3.5256	2.2152	1.1103	2.0095	4.3554	3.8341	3.8341	2.4864	2.4864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.104	C1	C2	H8	111.902
C1	C2	H9	111.902	C2	C1	H5	110.806
C2	C1	H6	110.904	C2	C1	H7	110.904
C2	C3	O4	124.617	C2	C3	H10	115.270
C3	C2	H8	106.851	C3	C2	H9	106.851
O4	C3	H10	120.113	H5	C1	H6	108.455
H5	C1	H7	108.455	H6	C1	H7	107.195
H8	C2	H9	104.613

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B1B95/6-31+G**

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	-0.562
2	C	-0.224
3	C	0.169
4	O	-0.371
5	H	0.158
6	H	0.177
7	H	0.177
8	H	0.179
9	H	0.179
10	H	0.117

	x	y	z	Total
	-0.053	2.858	0.000	2.858
CHELPG
AIM
ESP

	x	y	z
x	6.132	-0.017	0.000
y	-0.017	6.466	0.000
z	0.000	0.000	4.490

<r²>	84.397
(<r²>)^1/2	9.187

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)