CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.572697
Energy at 298.15K	-50.585839
HF Energy	-49.999674
Nuclear repulsion energy	141.179437

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3009	41.52
2	A'	3072	2998	52.25
3	A'	2999	2927	26.13
4	A'	2979	2908	29.31
5	A'	2962	2890	49.18
6	A'	2937	2867	86.70
7	A'	2922	2852	35.78
8	A'	1552	1515	1.67
9	A'	1540	1503	3.40
10	A'	1530	1493	4.68
11	A'	1523	1486	4.43
12	A'	1515	1479	1.76
13	A'	1458	1423	0.91
14	A'	1449	1415	16.38
15	A'	1440	1405	0.57
16	A'	1402	1368	34.97
17	A'	1350	1317	17.48
18	A'	1168	1140	1.52
19	A'	1120	1093	3.65
20	A'	1077	1051	150.47
21	A'	1056	1031	2.48
22	A'	997	973	26.06
23	A'	902	881	2.96
24	A'	845	825	13.38
25	A'	471	460	4.46
26	A'	382	373	1.36
27	A'	294	287	1.14
28	A'	131	128	0.64
29	A"	3102	3028	44.31
30	A"	3077	3003	93.54
31	A"	3049	2976	3.15
32	A"	2998	2927	63.13
33	A"	2984	2912	50.92
34	A"	1529	1492	7.52
35	A"	1508	1472	5.83
36	A"	1309	1277	0.00
37	A"	1276	1246	0.16
38	A"	1267	1237	0.04
39	A"	1189	1160	11.05
40	A"	1159	1132	0.50
41	A"	904	883	1.27
42	A"	826	806	0.31
43	A"	767	749	0.88
44	A"	241	235	1.08
45	A"	221	216	0.00
46	A"	128	125	6.07
47	A"	72	71	2.76
48	A"	56	55	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35908.4 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 35046.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G

A	B	C
0.50125	0.04001	0.03842

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.038	2.936	0.000
H2	1.987	3.499	0.000
H3	0.459	3.212	0.895
H4	0.459	3.212	-0.895
C5	1.319	1.416	0.000
H6	1.887	1.110	-0.902
H7	1.887	1.110	0.902
O8	0.000	0.730	0.000
C9	0.122	-0.751	0.000
H10	0.683	-1.072	-0.903
H11	0.683	-1.072	0.903
C12	-1.309	-1.340	0.000
H13	-1.839	-0.963	0.892
H14	-1.839	-0.963	-0.892
C15	-1.294	-2.903	0.000
H16	-0.775	-3.293	-0.894
H17	-0.775	-3.293	0.894
H18	-2.321	-3.305	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	O8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.1040	1.1009	1.1009	1.5459	2.2067	2.2067	2.4383	3.7990	4.1239	4.1239	4.8781	4.9268	4.9268	6.2880	6.5489	6.5489	7.0875
H2	1.1040		1.7943	1.7943	2.1876	2.5558	2.5558	3.4087	4.6412	4.8385	4.8385	5.8555	5.9453	5.9453	7.1945	7.3867	7.3867	8.0533
H3	1.1009	1.7943		1.7901	2.1829	3.1120	2.5410	2.6782	4.0764	4.6511	4.2897	4.9647	4.7655	5.0893	6.4243	6.8583	6.6207	7.1413
H4	1.1009	1.7943	1.7901		2.1829	2.5410	3.1120	2.6782	4.0764	4.2897	4.6511	4.9647	5.0893	4.7655	6.4243	6.6207	6.8583	7.1413
C5	1.5459	2.1876	2.1829	2.1829		1.1087	1.1087	1.4868	2.4754	2.7221	2.7221	3.8085	4.0530	4.0530	5.0484	5.2307	5.2307	5.9612
H6	2.2067	2.5558	3.1120	2.5410	1.1087		1.8032	2.1254	2.7181	2.4918	3.0764	4.1267	4.6252	4.2635	5.1996	5.1449	5.4494	6.1649
H7	2.2067	2.5558	2.5410	3.1120	1.1087	1.8032		2.1254	2.7181	3.0764	2.4918	4.1267	4.2635	4.6252	5.1996	5.4494	5.1449	6.1649
O8	2.4383	3.4087	2.6782	2.6782	1.4868	2.1254	2.1254		1.4856	2.1278	2.1278	2.4492	2.6536	2.6536	3.8568	4.1931	4.1931	4.6546
C9	3.7990	4.6412	4.0764	4.0764	2.4754	2.7181	2.7181	1.4856		1.1102	1.1102	1.5482	2.1648	2.1648	2.5768	2.8404	2.8404	3.5344
H10	4.1239	4.8385	4.6511	4.2897	2.7221	2.4918	3.0764	2.1278	1.1102		1.8054	2.2038	3.0971	2.5245	2.8421	2.6569	3.2077	3.8502
H11	4.1239	4.8385	4.2897	4.6511	2.7221	3.0764	2.4918	2.1278	1.1102	1.8054		2.2038	2.5245	3.0971	2.8421	3.2077	2.6569	3.8502
C12	4.8781	5.8555	4.9647	4.9647	3.8085	4.1267	4.1267	2.4492	1.5482	2.2038	2.2038		1.1034	1.1034	1.5637	2.2132	2.2132	2.2099
H13	4.9268	5.9453	4.7655	5.0893	4.0530	4.6252	4.2635	2.6536	2.1648	3.0971	2.5245	1.1034		1.7830	2.2042	3.1223	2.5611	2.5519
H14	4.9268	5.9453	5.0893	4.7655	4.0530	4.2635	4.6252	2.6536	2.1648	2.5245	3.0971	1.1034	1.7830		2.2042	2.5611	3.1223	2.5519
C15	6.2880	7.1945	6.4243	6.4243	5.0484	5.1996	5.1996	3.8568	2.5768	2.8421	2.8421	1.5637	2.2042	2.2042		1.1045	1.1045	1.1026
H16	6.5489	7.3867	6.8583	6.6207	5.2307	5.1449	5.4494	4.1931	2.8404	2.6569	3.2077	2.2132	3.1223	2.5611	1.1045		1.7890	1.7854
H17	6.5489	7.3867	6.6207	6.8583	5.2307	5.4494	5.1449	4.1931	2.8404	3.2077	2.6569	2.2132	2.5611	3.1223	1.1045	1.7890		1.7854
H18	7.0875	8.0533	7.1413	7.1413	5.9612	6.1649	6.1649	4.6546	3.5344	3.8502	3.8502	2.2099	2.5519	2.5519	1.1026	1.7854	1.7854

picture of Propane, 1-ethoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.398	C1	C5	H7	111.398
C1	C5	O8	107.013	H2	C1	H3	108.937
H2	C1	H4	108.937	H2	C1	C5	110.176
H3	C1	H4	108.787	H3	C1	C5	109.986
H4	C1	C5	109.986	C5	O8	C9	112.772
H6	C5	H7	108.828	H6	C5	O8	109.072
H7	C5	O8	109.072	O8	C9	H10	109.263
O8	C9	H11	109.263	O8	C9	C12	107.651
C9	C12	H13	108.285	C9	C12	H14	108.285
C9	C12	C15	111.796	H10	C9	H11	108.797
H10	C9	C12	110.917	H11	C9	C12	110.917
C12	C15	H16	110.914	C12	C15	H17	110.914
C12	C15	H18	110.772	H13	C12	H14	107.795
H13	C12	C15	110.280	H14	C12	C15	110.280
H16	C15	H17	108.162	H16	C15	H18	107.980
H17	C15	H18	107.980

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)

using model chemistry: MP2/CEP-121G

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 C5H12O (Propane, 1-ethoxy-)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)