CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-273.016127
Energy at 298.15K	-273.029364
HF Energy	-273.016127
Nuclear repulsion energy	249.762486

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3010	30.42
2	A'	3106	2997	37.48
3	A'	3043	2937	22.52
4	A'	3039	2932	27.30
5	A'	3027	2921	31.11
6	A'	2951	2848	91.94
7	A'	2935	2832	22.79
8	A'	1546	1492	0.41
9	A'	1527	1474	5.39
10	A'	1518	1465	1.94
11	A'	1512	1459	2.03
12	A'	1503	1450	0.91
13	A'	1450	1399	5.57
14	A'	1416	1367	2.47
15	A'	1410	1360	12.52
16	A'	1387	1338	35.41
17	A'	1325	1278	17.45
18	A'	1175	1134	21.37
19	A'	1148	1108	207.76
20	A'	1109	1071	12.55
21	A'	1057	1020	4.71
22	A'	1028	992	9.02
23	A'	904	872	3.50
24	A'	891	860	7.07
25	A'	477	460	2.87
26	A'	398	384	0.76
27	A'	292	282	0.57
28	A'	132	127	0.34
29	A"	3125	3016	31.35
30	A"	3100	2991	67.36
31	A"	3073	2965	2.80
32	A"	2972	2868	42.12
33	A"	2961	2857	85.82
34	A"	1514	1461	4.87
35	A"	1496	1443	3.64
36	A"	1313	1267	0.21
37	A"	1294	1249	1.87
38	A"	1265	1221	1.41
39	A"	1203	1161	7.33
40	A"	1175	1133	0.41
41	A"	893	861	1.14
42	A"	813	784	0.50
43	A"	755	729	1.42
44	A"	242	234	0.68
45	A"	229	221	0.05
46	A"	148	143	2.75
47	A"	95	92	1.01
48	A"	65	63	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36076.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34814.2 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 TPSSh/6-31G(2df,p)

A	B	C
0.52397	0.04220	0.04054

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.992	2.866	0.000
H2	1.939	3.415	0.000
H3	0.420	3.156	0.887
H4	0.420	3.156	-0.887
C5	1.250	1.368	0.000
H6	1.837	1.075	-0.887
H7	1.837	1.075	0.887
O8	0.000	0.705	0.000
C9	0.133	-0.703	0.000
H10	0.701	-1.035	-0.888
H11	0.701	-1.035	0.888
C12	-1.260	-1.318	0.000
H13	-1.802	-0.952	0.879
H14	-1.802	-0.952	-0.879
C15	-1.219	-2.848	0.000
H16	-0.698	-3.233	-0.885
H17	-0.698	-3.233	0.885
H18	-2.229	-3.268	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		1.0944	1.0939	1.0939	1.5198	2.1705	2.1705	2.3779	3.6709	4.0110	4.0110	4.7515	4.8120	4.8120	6.1270	6.3901	6.3901	6.9279
H2	1.0944		1.7773	1.7773	2.1593	2.5049	2.5049	3.3320	4.4962	4.7029	4.7029	5.7123	5.8168	5.8168	7.0139	7.2059	7.2059	7.8756
H3	1.0939	1.7773		1.7733	2.1608	3.0799	2.5176	2.6401	3.9697	4.5593	4.1999	4.8605	4.6703	4.9930	6.2866	6.7232	6.4857	7.0047
H4	1.0939	1.7773	1.7733		2.1608	2.5176	3.0799	2.6401	3.9697	4.1999	4.5593	4.8605	4.9930	4.6703	6.2866	6.4857	6.7232	7.0047
C5	1.5198	2.1593	2.1608	2.1608		1.1038	1.1038	1.4150	2.3531	2.6198	2.6198	3.6763	3.9333	3.9333	4.8860	5.0742	5.0742	5.7961
H6	2.1705	2.5049	3.0799	2.5176	1.1038		1.7747	2.0731	2.6172	2.3955	2.9814	4.0127	4.5244	4.1652	5.0509	4.9979	5.3027	6.0145
H7	2.1705	2.5049	2.5176	3.0799	1.1038	1.7747		2.0731	2.6172	2.9814	2.3955	4.0127	4.1652	4.5244	5.0509	5.3027	4.9979	6.0145
O8	2.3779	3.3320	2.6401	2.6401	1.4150	2.0731	2.0731		1.4141	2.0749	2.0749	2.3831	2.6011	2.6011	3.7563	4.0956	4.0956	4.5551
C9	3.6709	4.4962	3.9697	3.9697	2.3531	2.6172	2.6172	1.4141		1.1048	1.1048	1.5229	2.1404	2.1404	2.5357	2.8060	2.8060	3.4868
H10	4.0110	4.7029	4.5593	4.1999	2.6198	2.3955	2.9814	2.0749	1.1048		1.7752	2.1713	3.0654	2.5049	2.7861	2.6057	3.1513	3.7896
H11	4.0110	4.7029	4.1999	4.5593	2.6198	2.9814	2.3955	2.0749	1.1048	1.7752		2.1713	2.5049	3.0654	2.7861	3.1513	2.6057	3.7896
C12	4.7515	5.7123	4.8605	4.8605	3.6763	4.0127	4.0127	2.3831	1.5229	2.1713	2.1713		1.0961	1.0961	1.5309	2.1828	2.1828	2.1772
H13	4.8120	5.8168	4.6703	4.9930	3.9333	4.5244	4.1652	2.6011	2.1404	3.0654	2.5049	1.0961		1.7588	2.1705	3.0877	2.5342	2.5137
H14	4.8120	5.8168	4.9930	4.6703	3.9333	4.1652	4.5244	2.6011	2.1404	2.5049	3.0654	1.0961	1.7588		2.1705	2.5342	3.0877	2.5137
C15	6.1270	7.0139	6.2866	6.2866	4.8860	5.0509	5.0509	3.7563	2.5357	2.7861	2.7861	1.5309	2.1705	2.1705		1.0960	1.0960	1.0942
H16	6.3901	7.2059	6.7232	6.4857	5.0742	4.9979	5.3027	4.0956	2.8060	2.6057	3.1513	2.1828	3.0877	2.5342	1.0960		1.7694	1.7686
H17	6.3901	7.2059	6.4857	6.7232	5.0742	5.3027	4.9979	4.0956	2.8060	3.1513	2.6057	2.1828	2.5342	3.0877	1.0960	1.7694		1.7686
H18	6.9279	7.8756	7.0047	7.0047	5.7961	6.0145	6.0145	4.5551	3.4868	3.7896	3.7896	2.1772	2.5137	2.5137	1.0942	1.7686	1.7686

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	110.648	C1	C5	H7	110.648
C1	C5	O8	108.192	H2	C1	H3	108.614
H2	C1	H4	108.614	H2	C1	C5	110.318
H3	C1	H4	108.293	H3	C1	C5	110.469
H4	C1	C5	110.469	C5	O8	C9	112.565
H6	C5	H7	107.008	H6	C5	O8	110.177
H7	C5	O8	110.177	O8	C9	H10	110.323
O8	C9	H11	110.323	O8	C9	C12	108.415
C9	C12	H13	108.521	C9	C12	H14	108.521
C9	C12	C15	112.266	H10	C9	H11	106.917
H10	C9	C12	110.434	H11	C9	C12	110.434
C12	C15	H16	111.315	C12	C15	H17	111.315
C12	C15	H18	110.979	H13	C12	H14	106.694
H13	C12	C15	110.327	H14	C12	C15	110.327
H16	C15	H17	107.638	H16	C15	H18	107.709
H17	C15	H18	107.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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