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	hartrees
Energy at 0K	-189.526218
Energy at 298.15K	-189.532520
HF Energy	-189.526218
Nuclear repulsion energy	117.605406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3756	3067	0.64	30.25	0.74	0.85
2	A'	3598	2938	1.66	47.69	0.11	0.19
3	A'	3574	2918	1.39	35.93	0.03	0.05
4	A'	3537	2888	26.53	46.29	0.42	0.59
5	A'	2121	1731	30.54	5.79	0.17	0.30
6	A'	1835	1498	2.69	4.25	0.72	0.84
7	A'	1809	1477	0.60	24.23	0.75	0.86
8	A'	1740	1420	0.34	5.31	0.75	0.86
9	A'	1649	1346	2.38	1.22	0.75	0.86
10	A'	1613	1317	28.15	10.60	0.73	0.85
11	A'	1304	1065	12.93	4.83	0.54	0.70
12	A'	1189	971	0.32	4.74	0.75	0.86
13	A'	1002	818	6.61	10.41	0.25	0.40
14	A'	730	596	8.95	2.13	0.75	0.86
15	A'	264	216	3.41	0.48	0.51	0.67
16	A"	3759	3069	0.80	17.94	0.75	0.86
17	A"	3706	3026	0.43	41.92	0.75	0.86
18	A"	1828	1493	1.68	17.54	0.75	0.86
19	A"	1511	1234	0.04	10.95	0.75	0.86
20	A"	1327	1083	0.25	0.27	0.75	0.86
21	A"	1021	833	1.03	2.39	0.75	0.86
22	A"	818	668	2.86	1.48	0.75	0.86
23	A"	233	190	0.28	0.32	0.75	0.86
24	A"	112	92	1.74	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.454	0.000
C2	0.000	0.938	0.000
C3	-1.013	-0.224	0.000
O4	-0.711	-1.403	0.000
H5	2.139	1.302	0.000
H6	1.663	-0.150	0.879
H7	1.663	-0.150	-0.879
H8	-0.194	1.557	0.875
H9	-0.194	1.557	-0.875
H10	-2.069	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5384	2.5653	2.8575	1.0860	1.0856	1.0856	2.1727	2.1727	3.5475
C2	1.5384		1.5420	2.4464	2.1702	2.1725	2.1725	1.0895	1.0895	2.2326
C3	2.5653	1.5420		1.2167	3.5028	2.8177	2.8177	2.1473	2.1473	1.1045
O4	2.8575	2.4464	1.2167		3.9296	2.8246	2.8246	3.1298	3.1298	2.0255
H5	1.0860	2.1702	3.5028	3.9296		1.7627	1.7627	2.5055	2.5055	4.3771
H6	1.0856	2.1725	2.8177	2.8246	1.7627		1.7585	2.5222	3.0723	3.8422
H7	1.0856	2.1725	2.8177	2.8246	1.7627	1.7585		3.0723	2.5222	3.8422
H8	2.1727	1.0895	2.1473	3.1298	2.5055	2.5222	3.0723		1.7501	2.5310
H9	2.1727	1.0895	2.1473	3.1298	2.5055	3.0723	2.5222	1.7501		2.5310
H10	3.5475	2.2326	1.1045	2.0255	4.3771	3.8422	3.8422	2.5310	2.5310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.767	C1	C2	H8	110.364
C1	C2	H9	110.364	C2	C1	H5	110.381
C2	C1	H6	110.585	C2	C1	H7	110.585
C2	C3	O4	124.528	C2	C3	H10	114.021
C3	C2	H8	108.136	C3	C2	H9	108.136
O4	C3	H10	121.450	H5	C1	H6	108.524
H5	C1	H7	108.524	H6	C1	H7	108.167
H8	C2	H9	106.860

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/STO-3G

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	-0.176
2	C	-0.122
3	C	0.142
4	O	-0.213
5	H	0.062
6	H	0.066
7	H	0.066
8	H	0.065
9	H	0.065
10	H	0.045

	x	y	z	Total
	-0.165	1.749	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	2.607	-0.053	0.000
y	-0.053	3.142	0.000
z	0.000	0.000	1.892

<r²>	84.569
(<r²>)^1/2	9.196

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)