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	hartrees
Energy at 0K	-193.071768
Energy at 298.15K	-193.078081
HF Energy	-193.071768
Nuclear repulsion energy	118.376098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3018	19.59
2	A'	3076	2943	17.29
3	A'	3033	2901	24.92
4	A'	2907	2781	147.55
5	A'	1849	1769	140.17
6	A'	1524	1458	8.66
7	A'	1475	1411	13.86
8	A'	1442	1380	14.93
9	A'	1428	1366	2.25
10	A'	1381	1321	9.56
11	A'	1124	1076	15.40
12	A'	1013	970	0.85
13	A'	869	832	21.32
14	A'	676	647	5.23
15	A'	256	245	8.90
16	A"	3158	3021	19.07
17	A"	3063	2930	10.09
18	A"	1520	1454	7.27
19	A"	1289	1233	0.14
20	A"	1152	1102	0.10
21	A"	906	867	3.15
22	A"	674	645	4.26
23	A"	231	221	0.32
24	A"	133	127	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.455	0.000
C2	0.000	0.915	0.000
C3	-0.997	-0.216	0.000
O4	-0.708	-1.391	0.000
H5	2.131	1.313	0.000
H6	1.665	-0.157	0.881
H7	1.665	-0.157	-0.881
H8	-0.227	1.548	0.872
H9	-0.227	1.548	-0.872
H10	-2.066	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5216	2.5383	2.8401	1.0946	1.0941	1.0941	2.1839	2.1839	3.5339
C2	1.5216		1.5073	2.4112	2.1678	2.1674	2.1674	1.1014	1.1014	2.2196
C3	2.5383	1.5073		1.2100	3.4817	2.8054	2.8054	2.1129	2.1129	1.1145
O4	2.8401	2.4112	1.2100		3.9200	2.8162	2.8162	3.1027	3.1027	2.0178
H5	1.0946	2.1678	3.4817	3.9200		1.7756	1.7756	2.5251	2.5251	4.3676
H6	1.0941	2.1674	2.8054	2.8162	1.7756		1.7622	2.5474	3.0921	3.8424
H7	1.0941	2.1674	2.8054	2.8162	1.7756	1.7622		3.0921	2.5474	3.8424
H8	2.1839	1.1014	2.1129	3.1027	2.5251	2.5474	3.0921		1.7433	2.4961
H9	2.1839	1.1014	2.1129	3.1027	2.5251	3.0921	2.5474	1.7433		2.4961
H10	3.5339	2.2196	1.1145	2.0178	4.3676	3.8424	3.8424	2.4961	2.4961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.866	C1	C2	H8	111.737
C1	C2	H9	111.737	C2	C1	H5	110.860
C2	C1	H6	110.853	C2	C1	H7	110.853
C2	C3	O4	124.727	C2	C3	H10	114.861
C3	C2	H8	107.150	C3	C2	H9	107.150
O4	C3	H10	120.412	H5	C1	H6	108.438
H5	C1	H7	108.438	H6	C1	H7	107.278
H8	C2	H9	104.637

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3PW91/6-31G*

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	-0.506
2	C	-0.406
3	C	0.244
4	O	-0.383
5	H	0.169
6	H	0.188
7	H	0.188
8	H	0.190
9	H	0.190
10	H	0.124

	x	y	z	Total
	-0.050	2.579	0.000	2.580
CHELPG
AIM
ESP	-0.032	2.556	0.000	2.556

	x	y	z
x	5.491	0.012	0.000
y	0.012	5.662	0.000
z	0.000	0.000	3.963

<r²>	84.429
(<r²>)^1/2	9.189

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)