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	hartrees
Energy at 0K	-192.591415
Energy at 298.15K	-192.597793
HF Energy	-191.964184
Nuclear repulsion energy	118.383803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3037	17.21
2	A'	3137	2946	18.14
3	A'	3105	2917	23.35
4	A'	3010	2827	118.50
5	A'	1769	1661	112.88
6	A'	1546	1452	7.37
7	A'	1501	1410	13.78
8	A'	1467	1378	11.53
9	A'	1442	1354	2.11
10	A'	1408	1322	8.93
11	A'	1147	1077	11.71
12	A'	1031	968	1.17
13	A'	889	835	18.98
14	A'	678	637	5.87
15	A'	260	245	8.35
16	A"	3239	3042	17.39
17	A"	3152	2960	8.04
18	A"	1542	1448	7.39
19	A"	1308	1228	0.77
20	A"	1173	1102	0.69
21	A"	920	864	1.03
22	A"	691	649	2.65
23	A"	240	226	0.30
24	A"	132	124	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.454	0.000
C2	0.000	0.918	0.000
C3	-0.997	-0.207	0.000
O4	-0.702	-1.397	0.000
H5	2.120	1.308	0.000
H6	1.656	-0.153	0.877
H7	1.656	-0.153	-0.877
H8	-0.224	1.542	0.870
H9	-0.224	1.542	-0.870
H10	-2.058	0.099	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5187	2.5314	2.8355	1.0879	1.0873	1.0873	2.1751	2.1751	3.5226
C2	1.5187		1.5034	2.4185	2.1554	2.1585	2.1585	1.0941	1.0941	2.2154
C3	2.5314	1.5034		1.2255	3.4660	2.7953	2.7953	2.1011	2.1011	1.1043
O4	2.8355	2.4185	1.2255		3.9089	2.8067	2.8067	3.1017	3.1017	2.0188
H5	1.0879	2.1554	3.4660	3.9089		1.7663	1.7663	2.5112	2.5112	4.3498
H6	1.0873	2.1585	2.7953	2.8067	1.7663		1.7543	2.5317	3.0761	3.8251
H7	1.0873	2.1585	2.7953	2.8067	1.7663	1.7543		3.0761	2.5317	3.8251
H8	2.1751	1.0941	2.1011	3.1017	2.5112	2.5317	3.0761		1.7403	2.4909
H9	2.1751	1.0941	2.1011	3.1017	2.5112	3.0761	2.5317	1.7403		2.4909
H10	3.5226	2.2154	1.1043	2.0188	4.3498	3.8251	3.8251	2.4909	2.4909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.781	C1	C2	H8	111.680
C1	C2	H9	111.680	C2	C1	H5	110.479
C2	C1	H6	110.761	C2	C1	H7	110.761
C2	C3	O4	124.501	C2	C3	H10	115.476
C3	C2	H8	106.913	C3	C2	H9	106.913
O4	C3	H10	120.023	H5	C1	H6	108.594
H5	C1	H7	108.594	H6	C1	H7	107.560
H8	C2	H9	105.362

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)