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	hartrees
Energy at 0K	-192.947631
Energy at 298.15K	-192.953948
HF Energy	-192.947631
Nuclear repulsion energy	118.511540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3018	17.07
2	A'	3077	2938	18.61
3	A'	3040	2902	26.66
4	A'	2926	2793	129.15
5	A'	1843	1760	179.25
6	A'	1501	1433	9.96
7	A'	1451	1385	14.59
8	A'	1424	1360	21.04
9	A'	1411	1348	2.34
10	A'	1372	1310	11.15
11	A'	1122	1071	12.99
12	A'	1010	964	1.15
13	A'	873	833	22.63
14	A'	676	645	5.55
15	A'	253	242	9.05
16	A"	3163	3020	16.92
17	A"	3073	2934	7.34
18	A"	1494	1427	9.44
19	A"	1277	1220	0.37
20	A"	1145	1093	0.55
21	A"	904	863	2.14
22	A"	667	636	4.32
23	A"	229	219	0.62
24	A"	134	128	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	0.460	0.000
C2	0.000	0.910	0.000
C3	-0.995	-0.215	0.000
O4	-0.708	-1.391	0.000
H5	2.123	1.322	0.000
H6	1.670	-0.151	0.880
H7	1.670	-0.151	-0.880
H8	-0.233	1.541	0.871
H9	-0.233	1.541	-0.871
H10	-2.063	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5186	2.5375	2.8430	1.0934	1.0932	1.0932	2.1820	2.1820	3.5323
C2	1.5186		1.5023	2.4067	2.1630	2.1649	2.1649	1.1004	1.1004	2.2174
C3	2.5375	1.5023		1.2097	3.4771	2.8075	2.8075	2.1034	2.1034	1.1127
O4	2.8430	2.4067	1.2097		3.9208	2.8222	2.8222	3.0947	3.0947	2.0127
H5	1.0934	2.1630	3.4771	3.9208		1.7742	1.7742	2.5217	2.5217	4.3620
H6	1.0932	2.1649	2.8075	2.8222	1.7742		1.7600	2.5460	3.0898	3.8433
H7	1.0932	2.1649	2.8075	2.8222	1.7742	1.7600		3.0898	2.5460	3.8433
H8	2.1820	1.1004	2.1034	3.0947	2.5217	2.5460	3.0898		1.7414	2.4883
H9	2.1820	1.1004	2.1034	3.0947	2.5217	3.0898	2.5460	1.7414		2.4883
H10	3.5323	2.2174	1.1127	2.0127	4.3620	3.8433	3.8433	2.4883	2.4883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.271	C1	C2	H8	111.852
C1	C2	H9	111.852	C2	C1	H5	110.754
C2	C1	H6	110.915	C2	C1	H7	110.915
C2	C3	O4	124.748	C2	C3	H10	115.166
C3	C2	H8	106.817	C3	C2	H9	106.817
O4	C3	H10	120.085	H5	C1	H6	108.463
H5	C1	H7	108.463	H6	C1	H7	107.209
H8	C2	H9	104.603

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HSEh1PBE/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	-0.589
2	C	-0.225
3	C	0.146
4	O	-0.364
5	H	0.166
6	H	0.185
7	H	0.185
8	H	0.187
9	H	0.187
10	H	0.123

	x	y	z	Total
	-0.046	2.870	0.000	2.871
CHELPG
AIM
ESP

	x	y	z
x	6.165	-0.017	0.000
y	-0.017	6.517	0.000
z	0.000	0.000	4.516

<r²>	84.770
(<r²>)^1/2	9.207

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)