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	hartrees
Energy at 0K	-192.648880
Energy at 298.15K	-192.655220
HF Energy	-191.964158
Nuclear repulsion energy	118.085492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3184	3184
2	A'	3099	3099
3	A'	3067	3067
4	A'	2979	2979
5	A'	1778	1778
6	A'	1537	1537
7	A'	1499	1499
8	A'	1461	1461
9	A'	1435	1435
10	A'	1401	1401
11	A'	1136	1136
12	A'	1021	1021
13	A'	875	875
14	A'	671	671
15	A'	258	258
16	A"	3190	3190
17	A"	3106	3106
18	A"	1533	1533
19	A"	1299	1299
20	A"	1165	1165
21	A"	910	910
22	A"	688	688
23	A"	234	234
24	A"	126	126

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.454	0.000
C2	0.000	0.921	0.000
C3	-1.001	-0.210	0.000
O4	-0.706	-1.398	0.000
H5	2.126	1.312	0.000
H6	1.662	-0.154	0.880
H7	1.662	-0.154	-0.880
H8	-0.223	1.546	0.873
H9	-0.223	1.546	-0.873
H10	-2.064	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5251	2.5415	2.8436	1.0907	1.0900	1.0900	2.1814	2.1814	3.5345
C2	1.5251		1.5105	2.4241	2.1617	2.1659	2.1659	1.0966	1.0966	2.2235
C3	2.5415	1.5105		1.2245	3.4779	2.8052	2.8052	2.1102	2.1102	1.1059
O4	2.8436	2.4241	1.2245		3.9193	2.8153	2.8153	3.1089	3.1089	2.0188
H5	1.0907	2.1617	3.4779	3.9193		1.7714	1.7714	2.5166	2.5166	4.3635
H6	1.0900	2.1659	2.8052	2.8153	1.7714		1.7594	2.5383	3.0845	3.8367
H7	1.0900	2.1659	2.8052	2.8153	1.7714	1.7594		3.0845	2.5383	3.8367
H8	2.1814	1.0966	2.1102	3.1089	2.5166	2.5383	3.0845		1.7457	2.5021
H9	2.1814	1.0966	2.1102	3.1089	2.5166	3.0845	2.5383	1.7457		2.5021
H10	3.5345	2.2235	1.1059	2.0188	4.3635	3.8367	3.8367	2.5021	2.5021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.701	C1	C2	H8	111.580
C1	C2	H9	111.580	C2	C1	H5	110.361
C2	C1	H6	110.741	C2	C1	H7	110.741
C2	C3	O4	124.503	C2	C3	H10	115.520
C3	C2	H8	107.003	C3	C2	H9	107.003
O4	C3	H10	119.977	H5	C1	H6	108.645
H5	C1	H7	108.645	H6	C1	H7	107.623
H8	C2	H9	105.490

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD(T)=FULL/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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All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)