CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-272.211374
Energy at 298.15K	-272.224787
HF Energy	-271.250086
Nuclear repulsion energy	250.474891

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3020	23.44
2	A'	3167	3010	28.43
3	A'	3093	2939	23.10
4	A'	3086	2932	16.36
5	A'	3073	2920	25.67
6	A'	3016	2866	74.44
7	A'	2999	2850	30.20
8	A'	1562	1484	1.15
9	A'	1541	1465	6.16
10	A'	1529	1452	5.58
11	A'	1524	1449	1.75
12	A'	1514	1439	0.51
13	A'	1475	1401	3.19
14	A'	1434	1362	37.31
15	A'	1430	1359	14.74
16	A'	1408	1338	11.13
17	A'	1344	1277	7.33
18	A'	1201	1141	44.80
19	A'	1185	1126	167.78
20	A'	1136	1079	4.19
21	A'	1092	1038	6.01
22	A'	1060	1007	9.88
23	A'	927	881	5.01
24	A'	916	870	7.56
25	A'	499	474	3.68
26	A'	412	391	0.90
27	A'	308	293	0.62
28	A'	140	133	0.29
29	A"	3186	3027	23.81
30	A"	3163	3006	54.04
31	A"	3141	2985	1.10
32	A"	3056	2904	45.78
33	A"	3042	2890	62.40
34	A"	1521	1446	7.37
35	A"	1502	1427	5.99
36	A"	1331	1265	0.96
37	A"	1318	1252	2.81
38	A"	1290	1225	1.46
39	A"	1224	1163	8.27
40	A"	1196	1136	0.41
41	A"	916	871	1.66
42	A"	837	795	0.17
43	A"	784	745	0.87
44	A"	265	252	0.99
45	A"	238	226	0.01
46	A"	149	141	3.52
47	A"	86	81	1.16
48	A"	64	61	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36777.9 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34946.4 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 MP2/6-311G**

A	B	C
0.52631	0.04252	0.04085

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.480	-2.641	0.000
H2	-2.510	-3.010	0.000
H3	-0.969	-3.022	0.887
H4	-0.969	-3.022	-0.887
C5	-1.459	-1.125	0.000
H6	-1.977	-0.730	-0.889
H7	-1.977	-0.730	0.889
O8	-0.108	-0.705	0.000
C9	0.000	0.704	0.000
H10	-0.498	1.125	-0.890
H11	-0.498	1.125	0.890
C12	1.471	1.080	0.000
H13	1.941	0.632	0.881
H14	1.941	0.632	-0.881
C15	1.671	2.595	0.000
H16	1.216	3.050	-0.885
H17	1.216	3.050	0.885
H18	2.734	2.852	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		1.0937	1.0923	1.0923	1.5164	2.1650	2.1650	2.3729	3.6580	3.9926	3.9926	4.7489	4.8157	4.8157	6.1112	6.3590	6.3590	6.9232
H2	1.0937		1.7781	1.7781	2.1582	2.5043	2.5043	3.3289	4.4827	4.6840	4.6840	5.7071	5.8179	5.8179	6.9927	7.1684	7.1684	7.8651
H3	1.0923	1.7781		1.7735	2.1509	3.0693	2.5036	2.6258	3.9506	4.5360	4.1737	4.8538	4.6705	4.9940	6.2692	6.6915	6.4527	6.9998
H4	1.0923	1.7781	1.7735		2.1509	2.5036	3.0693	2.6258	3.9506	4.1737	4.5360	4.8538	4.9940	4.6705	6.2692	6.4527	6.6915	6.9998
C5	1.5164	2.1582	2.1509	2.1509		1.1014	1.1014	1.4150	2.3398	2.6035	2.6035	3.6669	3.9274	3.9274	4.8618	5.0366	5.0366	5.7791
H6	2.1650	2.5043	3.0693	2.5036	1.1014		1.7775	2.0694	2.5991	2.3729	2.9653	3.9941	4.5097	4.1478	5.0156	4.9479	5.2563	5.9844
H7	2.1650	2.5043	2.5036	3.0693	1.1014	1.7775		2.0694	2.5991	2.9653	2.3729	3.9941	4.1478	4.5097	5.0156	5.2563	4.9479	5.9844
O8	2.3729	3.3289	2.6258	2.6258	1.4150	2.0694	2.0694		1.4132	2.0718	2.0718	2.3829	2.6005	2.6005	3.7491	4.0786	4.0786	4.5529
C9	3.6580	4.4827	3.9506	3.9506	2.3398	2.5991	2.5991	1.4132		1.1029	1.1029	1.5181	2.1329	2.1329	2.5236	2.7864	2.7864	3.4767
H10	3.9926	4.6840	4.5360	4.1737	2.6035	2.3729	2.9653	2.0718	1.1029		1.7791	2.1608	3.0541	2.4882	2.7670	2.5769	3.1289	3.7705
H11	3.9926	4.6840	4.1737	4.5360	2.6035	2.9653	2.3729	2.0718	1.1029	1.7791		2.1608	2.4882	3.0541	2.7670	3.1289	2.5769	3.7705
C12	4.7489	5.7071	4.8538	4.8538	3.6669	3.9941	3.9941	2.3829	1.5181	2.1608	2.1608		1.0947	1.0947	1.5285	2.1750	2.1750	2.1763
H13	4.8157	5.8179	4.6705	4.9940	3.9274	4.5097	4.1478	2.6005	2.1329	3.0541	2.4882	1.0947		1.7629	2.1688	3.0813	2.5247	2.5171
H14	4.8157	5.8179	4.9940	4.6705	3.9274	4.1478	4.5097	2.6005	2.1329	2.4882	3.0541	1.0947	1.7629		2.1688	2.5247	3.0813	2.5171
C15	6.1112	6.9927	6.2692	6.2692	4.8618	5.0156	5.0156	3.7491	2.5236	2.7670	2.7670	1.5285	2.1688	2.1688		1.0946	1.0946	1.0931
H16	6.3590	7.1684	6.6915	6.4527	5.0366	4.9479	5.2563	4.0786	2.7864	2.5769	3.1289	2.1750	3.0813	2.5247	1.0946		1.7702	1.7684
H17	6.3590	7.1684	6.4527	6.6915	5.0366	5.2563	4.9479	4.0786	2.7864	3.1289	2.5769	2.1750	2.5247	3.0813	1.0946	1.7702		1.7684
H18	6.9232	7.8651	6.9998	6.9998	5.7791	5.9844	5.9844	4.5529	3.4767	3.7705	3.7705	2.1763	2.5171	2.5171	1.0931	1.7684	1.7684

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	110.589	C1	C5	H7	110.589
C1	C5	O8	108.041	H2	C1	H3	108.858
H2	C1	H4	108.858	H2	C1	C5	110.509
H3	C1	H4	108.543	H3	C1	C5	110.015
H4	C1	C5	110.015	C5	O8	C9	111.650
H6	C5	H7	107.586	H6	C5	O8	110.022
H7	C5	O8	110.022	O8	C9	H10	110.249
O8	C9	H11	110.249	O8	C9	C12	108.712
C9	C12	H13	108.349	C9	C12	H14	108.349
C9	C12	C15	111.855	H10	C9	H11	107.517
H10	C9	C12	110.055	H11	C9	C12	110.055
C12	C15	H16	110.948	C12	C15	H17	110.948
C12	C15	H18	111.143	H13	C12	H14	107.249
H13	C12	C15	110.445	H14	C12	C15	110.445
H16	C15	H17	107.921	H16	C15	H18	107.870
H17	C15	H18	107.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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