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	hartrees
Energy at 0K	-192.854524
Energy at 298.15K	-192.860902
HF Energy	-192.025743
Nuclear repulsion energy	119.104243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	12.80
2	A'	3098	3098	14.39
3	A'	3065	3065	19.38
4	A'	2943	2943	113.55
5	A'	1774	1774	117.68
6	A'	1524	1524	7.02
7	A'	1469	1469	16.31
8	A'	1434	1434	12.73
9	A'	1415	1415	1.48
10	A'	1384	1384	10.30
11	A'	1134	1134	11.27
12	A'	1017	1017	0.94
13	A'	883	883	20.59
14	A'	674	674	5.91
15	A'	259	259	8.22
16	A"	3177	3177	13.20
17	A"	3100	3100	4.70
18	A"	1521	1521	7.44
19	A"	1301	1301	0.33
20	A"	1159	1159	0.82
21	A"	915	915	1.01
22	A"	674	674	3.19
23	A"	234	234	0.46
24	A"	152	152	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.439	0.448	0.000
C2	0.000	0.912	0.000
C3	-0.991	-0.208	0.000
O4	-0.699	-1.383	0.000
H5	2.115	1.298	0.000
H6	1.646	-0.160	0.876
H7	1.646	-0.160	-0.876
H8	-0.226	1.535	0.868
H9	-0.226	1.535	-0.868
H10	-2.051	0.101	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5120	2.5175	2.8150	1.0861	1.0858	1.0858	2.1695	2.1695	3.5071
C2	1.5120		1.4954	2.3988	2.1503	2.1502	2.1502	1.0923	1.0923	2.2051
C3	2.5175	1.4954		1.2109	3.4524	2.7789	2.7789	2.0921	2.0921	1.1036
O4	2.8150	2.3988	1.2109		3.8869	2.7855	2.7855	3.0808	3.0808	2.0075
H5	1.0861	2.1503	3.4524	3.8869		1.7644	1.7644	2.5080	2.5080	4.3346
H6	1.0858	2.1502	2.7789	2.7855	1.7644		1.7511	2.5247	3.0684	3.8076
H7	1.0858	2.1502	2.7789	2.7855	1.7644	1.7511		3.0684	2.5247	3.8076
H8	2.1695	1.0923	2.0921	3.0808	2.5080	2.5247	3.0684		1.7366	2.4779
H9	2.1695	1.0923	2.0921	3.0808	2.5080	3.0684	2.5247	1.7366		2.4779
H10	3.5071	2.2051	1.1036	2.0075	4.3346	3.8076	3.8076	2.4779	2.4779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.667	C1	C2	H8	111.813
C1	C2	H9	111.813	C2	C1	H5	110.642
C2	C1	H6	110.652	C2	C1	H7	110.652
C2	C3	O4	124.505	C2	C3	H10	115.262
C3	C2	H8	106.863	C3	C2	H9	106.863
O4	C3	H10	120.232	H5	C1	H6	108.659
H5	C1	H7	108.659	H6	C1	H7	107.485
H8	C2	H9	105.299

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)