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	-272.121370
Energy at 298.15K	-272.134802
HF Energy	-271.233041
Nuclear repulsion energy	250.535980

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'	3181	3023	24.03
2	A'	3170	3012	28.99
3	A'	3097	2943	23.90
4	A'	3089	2936	16.88
5	A'	3077	2924	26.57
6	A'	3021	2871	78.42
7	A'	3005	2855	28.03
8	A'	1576	1498	2.45
9	A'	1559	1481	6.87
10	A'	1545	1469	7.19
11	A'	1540	1464	2.89
12	A'	1532	1456	1.38
13	A'	1484	1411	2.86
14	A'	1450	1378	6.04
15	A'	1445	1373	42.26
16	A'	1422	1351	18.94
17	A'	1354	1287	4.63
18	A'	1206	1146	36.90
19	A'	1187	1128	176.06
20	A'	1142	1085	4.77
21	A'	1095	1041	6.10
22	A'	1063	1010	10.71
23	A'	932	885	7.39
24	A'	918	873	6.08
25	A'	504	479	3.98
26	A'	415	394	1.11
27	A'	312	297	0.73
28	A'	142	135	0.35
29	A"	3190	3032	24.53
30	A"	3167	3010	55.73
31	A"	3145	2989	1.43
32	A"	3061	2909	43.57
33	A"	3049	2897	69.03
34	A"	1543	1467	9.91
35	A"	1522	1447	8.23
36	A"	1347	1281	0.74
37	A"	1327	1261	2.12
38	A"	1300	1236	1.31
39	A"	1230	1169	8.49
40	A"	1203	1143	0.55
41	A"	922	876	1.93
42	A"	838	797	0.44
43	A"	778	740	1.48
44	A"	266	253	0.98
45	A"	238	226	0.01
46	A"	154	146	3.77
47	A"	87	83	1.40
48	A"	65	62	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36948.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35112.5 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
0.52725	0.04251	0.04084

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	1.495	2.622	0.000
H2	2.526	2.985	0.000
H3	0.987	3.008	0.885
H4	0.987	3.008	-0.885
C5	1.468	1.109	0.000
H6	1.984	0.710	-0.888
H7	1.984	0.710	0.888
O8	0.117	0.699	0.000
C9	0.000	-0.707	0.000
H10	0.496	-1.131	-0.889
H11	0.496	-1.131	0.889
C12	-1.473	-1.062	0.000
H13	-1.936	-0.604	0.880
H14	-1.936	-0.604	-0.880
C15	-1.698	-2.571	0.000
H16	-1.254	-3.038	-0.884
H17	-1.254	-3.038	0.884
H18	-2.765	-2.808	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		1.0929	1.0914	1.0914	1.5135	2.1637	2.1637	2.3659	3.6497	3.9845	3.9845	4.7307	4.7913	4.7913	6.0965	6.3542	6.3542	6.9013
H2	1.0929		1.7756	1.7756	2.1542	2.5018	2.5018	3.3214	4.4740	4.6754	4.6754	5.6895	5.7940	5.7940	6.9799	7.1660	7.1660	7.8454
H3	1.0914	1.7756		1.7708	2.1501	3.0688	2.5046	2.6214	3.9449	4.5303	4.1684	4.8371	4.6469	4.9708	6.2548	6.6863	6.4480	6.9772
H4	1.0914	1.7756	1.7708		2.1501	2.5046	3.0688	2.6214	3.9449	4.1684	4.5303	4.8371	4.9708	4.6469	6.2548	6.4480	6.6863	6.9772
C5	1.5135	2.1542	2.1501	2.1501		1.1012	1.1012	1.4125	2.3354	2.5989	2.5989	3.6554	3.9113	3.9113	4.8548	5.0387	5.0387	5.7668
H6	2.1637	2.5018	3.0688	2.5046	1.1012		1.7759	2.0675	2.5946	2.3674	2.9601	3.9844	4.4962	4.1341	5.0111	4.9529	5.2602	5.9756
H7	2.1637	2.5018	2.5046	3.0688	1.1012	1.7759		2.0675	2.5946	2.9601	2.3674	3.9844	4.1341	4.4962	5.0111	5.2602	4.9529	5.9756
O8	2.3659	3.3214	2.6214	2.6214	1.4125	2.0675	2.0675		1.4115	2.0701	2.0701	2.3722	2.5858	2.5858	3.7402	4.0776	4.0776	4.5387
C9	3.6497	4.4740	3.9449	3.9449	2.3354	2.5946	2.5946	1.4115		1.1026	1.1026	1.5151	2.1292	2.1292	2.5215	2.7903	2.7903	3.4719
H10	3.9845	4.6754	4.5303	4.1684	2.5989	2.3674	2.9601	2.0701	1.1026		1.7780	2.1612	3.0528	2.4882	2.7706	2.5879	3.1369	3.7721
H11	3.9845	4.6754	4.1684	4.5303	2.5989	2.9601	2.3674	2.0701	1.1026	1.7780		2.1612	2.4882	3.0528	2.7706	3.1369	2.5879	3.7721
C12	4.7307	5.6895	4.8371	4.8371	3.6554	3.9844	3.9844	2.3722	1.5151	2.1612	2.1612		1.0943	1.0943	1.5264	2.1761	2.1761	2.1719
H13	4.7913	5.7940	4.6469	4.9708	3.9113	4.4962	4.1341	2.5858	2.1292	3.0528	2.4882	1.0943		1.7596	2.1679	3.0819	2.5275	2.5131
H14	4.7913	5.7940	4.9708	4.6469	3.9113	4.1341	4.4962	2.5858	2.1292	2.4882	3.0528	1.0943	1.7596		2.1679	2.5275	3.0819	2.5131
C15	6.0965	6.9799	6.2548	6.2548	4.8548	5.0111	5.0111	3.7402	2.5215	2.7706	2.7706	1.5264	2.1679	2.1679		1.0937	1.0937	1.0922
H16	6.3542	7.1660	6.6863	6.4480	5.0387	4.9529	5.2602	4.0776	2.7903	2.5879	3.1369	2.1761	3.0819	2.5275	1.0937		1.7676	1.7650
H17	6.3542	7.1660	6.4480	6.6863	5.0387	5.2602	4.9529	4.0776	2.7903	3.1369	2.5879	2.1761	2.5275	3.0819	1.0937	1.7676		1.7650
H18	6.9013	7.8454	6.9772	6.9772	5.7668	5.9756	5.9756	4.5387	3.4719	3.7721	3.7721	2.1719	2.5131	2.5131	1.0922	1.7650	1.7650

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	110.704	C1	C5	H7	110.704
C1	C5	O8	107.867	H2	C1	H3	108.757
H2	C1	H4	108.757	H2	C1	C5	110.438
H3	C1	H4	108.431	H3	C1	C5	110.204
H4	C1	C5	110.204	C5	O8	C9	111.579
H6	C5	H7	107.480	H6	C5	O8	110.049
H7	C5	O8	110.049	O8	C9	H10	110.249
O8	C9	H11	110.249	O8	C9	C12	108.250
C9	C12	H13	108.283	C9	C12	H14	108.283
C9	C12	C15	112.000	H10	C9	H11	107.475
H10	C9	C12	110.312	H11	C9	C12	110.312
C12	C15	H16	111.238	C12	C15	H17	111.238
C12	C15	H18	110.991	H13	C12	H14	107.020
H13	C12	C15	110.542	H14	C12	C15	110.542
H16	C15	H17	107.820	H16	C15	H18	107.694
H17	C15	H18	107.694

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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-)