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	hartrees
Energy at 0K	-192.601024
Energy at 298.15K	-192.607421
HF Energy	-191.959988
Nuclear repulsion energy	118.356686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3016	23.76
2	A'	3122	2939	16.67
3	A'	3091	2910	25.65
4	A'	2993	2818	125.29
5	A'	1828	1721	107.67
6	A'	1557	1466	5.79
7	A'	1520	1431	7.57
8	A'	1478	1392	6.70
9	A'	1455	1369	5.48
10	A'	1420	1336	6.28
11	A'	1148	1081	13.57
12	A'	1031	970	1.09
13	A'	887	835	16.83
14	A'	680	640	7.74
15	A'	267	252	8.83
16	A"	3210	3022	24.03
17	A"	3128	2944	13.32
18	A"	1554	1463	4.36
19	A"	1320	1242	0.40
20	A"	1183	1113	0.09
21	A"	923	869	1.77
22	A"	699	658	1.65
23	A"	241	227	0.30
24	A"	135	127	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.446	0.000
C2	0.000	0.923	0.000
C3	-1.001	-0.209	0.000
O4	-0.701	-1.391	0.000
H5	2.131	1.295	0.000
H6	1.651	-0.164	0.879
H7	1.651	-0.164	-0.879
H8	-0.217	1.550	0.871
H9	-0.217	1.550	-0.871
H10	-2.063	0.101	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5233	2.5341	2.8265	1.0898	1.0893	1.0893	2.1788	2.1788	3.5266
C2	1.5233		1.5110	2.4173	2.1631	2.1632	2.1632	1.0956	1.0956	2.2204
C3	2.5341	1.5110		1.2188	3.4743	2.7942	2.7942	2.1140	2.1140	1.1062
O4	2.8265	2.4173	1.2188		3.9029	2.7947	2.7947	3.1051	3.1051	2.0195
H5	1.0898	2.1631	3.4743	3.9029		1.7694	1.7694	2.5176	2.5176	4.3602
H6	1.0893	2.1632	2.7942	2.7947	1.7694		1.7573	2.5357	3.0810	3.8256
H7	1.0893	2.1632	2.7942	2.7947	1.7694	1.7573		3.0810	2.5357	3.8256
H8	2.1788	1.0956	2.1140	3.1051	2.5176	2.5357	3.0810		1.7430	2.5031
H9	2.1788	1.0956	2.1140	3.1051	2.5176	3.0810	2.5357	1.7430		2.5031
H10	3.5266	2.2204	1.1062	2.0195	4.3602	3.8256	3.8256	2.5031	2.5031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.266	C1	C2	H8	111.557
C1	C2	H9	111.557	C2	C1	H5	110.651
C2	C1	H6	110.693	C2	C1	H7	110.693
C2	C3	O4	124.279	C2	C3	H10	115.202
C3	C2	H8	107.315	C3	C2	H9	107.315
O4	C3	H10	120.519	H5	C1	H6	108.582
H5	C1	H7	108.582	H6	C1	H7	107.544
H8	C2	H9	105.393

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)