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	hartrees
Energy at 0K	-192.682598
Energy at 298.15K	-192.689073
HF Energy	-192.024646
Nuclear repulsion energy	119.473942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3005	20.56
2	A'	3157	2935	15.20
3	A'	3134	2914	28.48
4	A'	3042	2828	107.97
5	A'	1924	1789	162.38
6	A'	1567	1457	7.67
7	A'	1524	1417	9.73
8	A'	1494	1389	15.69
9	A'	1478	1374	3.33
10	A'	1443	1342	6.75
11	A'	1168	1086	14.38
12	A'	1048	974	0.89
13	A'	901	838	18.75
14	A'	700	651	9.60
15	A'	267	248	9.08
16	A"	3236	3009	21.43
17	A"	3163	2941	9.68
18	A"	1560	1451	6.62
19	A"	1345	1250	0.26
20	A"	1213	1128	0.25
21	A"	948	881	1.42
22	A"	706	657	2.37
23	A"	244	227	0.66
24	A"	145	135	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.443	0.450	0.000
C2	0.000	0.908	0.000
C3	-0.991	-0.216	0.000
O4	-0.705	-1.375	0.000
H5	2.113	1.300	0.000
H6	1.655	-0.154	0.872
H7	1.655	-0.154	-0.872
H8	-0.224	1.529	0.864
H9	-0.224	1.529	-0.864
H10	-2.045	0.093	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5141	2.5243	2.8191	1.0821	1.0816	1.0816	2.1653	2.1653	3.5060
C2	1.5141		1.4991	2.3895	2.1491	2.1509	2.1509	1.0873	1.0873	2.2010
C3	2.5243	1.4991		1.1935	3.4551	2.7869	2.7869	2.0934	2.0934	1.0978
O4	2.8191	2.3895	1.1935		3.8857	2.7965	2.7965	3.0678	3.0678	1.9875
H5	1.0821	2.1491	3.4551	3.8857		1.7563	1.7563	2.5018	2.5018	4.3293
H6	1.0816	2.1509	2.7869	2.7965	1.7563		1.7437	2.5219	3.0617	3.8088
H7	1.0816	2.1509	2.7869	2.7965	1.7563	1.7437		3.0617	2.5219	3.8088
H8	2.1653	1.0873	2.0934	3.0678	2.5018	2.5219	3.0617		1.7286	2.4747
H9	2.1653	1.0873	2.0934	3.0678	2.5018	3.0617	2.5219	1.7286		2.4747
H10	3.5060	2.2010	1.0978	1.9875	4.3293	3.8088	3.8088	2.4747	2.4747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.803	C1	C2	H8	111.629
C1	C2	H9	111.629	C2	C1	H5	110.643
C2	C1	H6	110.818	C2	C1	H7	110.818
C2	C3	O4	124.717	C2	C3	H10	115.018
C3	C2	H8	106.992	C3	C2	H9	106.992
O4	C3	H10	120.264	H5	C1	H6	108.519
H5	C1	H7	108.519	H6	C1	H7	107.420
H8	C2	H9	105.284

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CISD/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: CISD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)