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	hartrees
Energy at 0K	-192.579909
Energy at 298.15K	-192.586319
HF Energy	-191.959699
Nuclear repulsion energy	118.611376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3034	17.19
2	A'	3149	2943	14.84
3	A'	3116	2912	18.81
4	A'	3004	2807	129.84
5	A'	1797	1679	82.87
6	A'	1561	1459	6.29
7	A'	1515	1415	10.24
8	A'	1475	1378	8.07
9	A'	1452	1357	3.42
10	A'	1414	1321	8.46
11	A'	1152	1076	13.70
12	A'	1033	965	0.87
13	A'	895	836	18.56
14	A'	683	638	6.03
15	A'	268	250	8.65
16	A"	3251	3038	16.89
17	A"	3163	2956	9.13
18	A"	1559	1456	5.39
19	A"	1320	1233	0.35
20	A"	1181	1104	0.16
21	A"	924	864	1.92
22	A"	696	650	2.56
23	A"	245	229	0.22
24	A"	138	129	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.443	0.000
C2	0.000	0.922	0.000
C3	-0.997	-0.205	0.000
O4	-0.697	-1.389	0.000
H5	2.127	1.286	0.000
H6	1.641	-0.167	0.876
H7	1.641	-0.167	-0.876
H8	-0.218	1.548	0.869
H9	-0.218	1.548	-0.869
H10	-2.058	0.105	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5177	2.5223	2.8149	1.0870	1.0865	1.0865	2.1739	2.1739	3.5149
C2	1.5177		1.5044	2.4135	2.1581	2.1552	2.1552	1.0934	1.0934	2.2144
C3	2.5223	1.5044		1.2222	3.4617	2.7798	2.7798	2.1061	2.1061	1.1053
O4	2.8149	2.4135	1.2222		3.8895	2.7789	2.7789	3.1005	3.1005	2.0219
H5	1.0870	2.1581	3.4617	3.8895		1.7651	1.7651	2.5145	2.5145	4.3488
H6	1.0865	2.1552	2.7798	2.7789	1.7651		1.7521	2.5292	3.0728	3.8110
H7	1.0865	2.1552	2.7798	2.7789	1.7651	1.7521		3.0728	2.5292	3.8110
H8	2.1739	1.0934	2.1061	3.1005	2.5145	2.5292	3.0728		1.7382	2.4951
H9	2.1739	1.0934	2.1061	3.1005	2.5145	3.0728	2.5292	1.7382		2.4951
H10	3.5149	2.2144	1.1053	2.0219	4.3488	3.8110	3.8110	2.4951	2.4951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.152	C1	C2	H8	111.696
C1	C2	H9	111.696	C2	C1	H5	110.816
C2	C1	H6	110.613	C2	C1	H7	110.613
C2	C3	O4	124.224	C2	C3	H10	115.249
C3	C2	H8	107.279	C3	C2	H9	107.279
O4	C3	H10	120.527	H5	C1	H6	108.610
H5	C1	H7	108.610	H6	C1	H7	107.482
H8	C2	H9	105.289

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)