CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.233075
Energy at 298.15K	-272.246542
HF Energy	-271.233111
Nuclear repulsion energy	250.732541

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3015	23.68
2	A'	3172	3004	28.61
3	A'	3099	2935	23.74
4	A'	3092	2928	16.61
5	A'	3079	2916	26.29
6	A'	3024	2864	77.38
7	A'	3008	2849	28.39
8	A'	1577	1494	2.61
9	A'	1560	1477	6.93
10	A'	1546	1465	7.31
11	A'	1541	1460	2.91
12	A'	1533	1452	1.44
13	A'	1486	1407	2.78
14	A'	1452	1375	5.64
15	A'	1447	1370	43.59
16	A'	1423	1348	18.35
17	A'	1356	1284	4.42
18	A'	1208	1144	35.09
19	A'	1189	1126	176.78
20	A'	1144	1083	4.77
21	A'	1098	1040	6.03
22	A'	1065	1009	10.89
23	A'	934	884	7.16
24	A'	920	871	6.43
25	A'	505	479	4.00
26	A'	416	394	1.12
27	A'	314	297	0.73
28	A'	143	136	0.35
29	A"	3192	3023	24.12
30	A"	3170	3002	54.98
31	A"	3147	2981	1.37
32	A"	3065	2902	43.29
33	A"	3052	2890	68.24
34	A"	1544	1463	10.07
35	A"	1523	1442	8.38
36	A"	1349	1278	0.75
37	A"	1329	1259	2.10
38	A"	1302	1233	1.32
39	A"	1231	1166	8.46
40	A"	1204	1141	0.58
41	A"	924	875	1.95
42	A"	840	796	0.47
43	A"	780	739	1.52
44	A"	268	254	0.98
45	A"	241	228	0.01
46	A"	156	148	3.79
47	A"	92	87	1.33
48	A"	69	65	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36994.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35037.2 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 MP2=FULL/6-311G*

A	B	C
0.52758	0.04260	0.04093

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.484	-2.634	0.000
H2	-2.511	-3.006	0.000
H3	-0.973	-3.016	0.885
H4	-0.973	-3.016	-0.885
C5	-1.463	-1.121	0.000
H6	-1.980	-0.724	-0.887
H7	-1.980	-0.724	0.887
O8	-0.113	-0.701	0.000
C9	0.000	0.707	0.000
H10	-0.498	1.127	-0.888
H11	-0.498	1.127	0.888
C12	1.470	1.074	0.000
H13	1.937	0.621	0.879
H14	1.937	0.621	-0.879
C15	1.682	2.585	0.000
H16	1.234	3.047	-0.883
H17	1.234	3.047	0.883
H18	2.746	2.834	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		1.0925	1.0910	1.0910	1.5132	2.1632	2.1632	2.3695	3.6553	3.9882	3.9882	4.7406	4.8028	4.8028	6.1040	6.3590	6.3590	6.9126
H2	1.0925		1.7745	1.7745	2.1569	2.5053	2.5053	3.3262	4.4823	4.6824	4.6824	5.7005	5.8061	5.8061	6.9887	7.1724	7.1724	7.8573
H3	1.0910	1.7745		1.7698	2.1485	3.0671	2.5033	2.6233	3.9484	4.5318	4.1706	4.8456	4.6577	4.9806	6.2613	6.6901	6.4522	6.9881
H4	1.0910	1.7745	1.7698		2.1485	2.5033	3.0671	2.6233	3.9484	4.1706	4.5318	4.8456	4.9806	4.6577	6.2613	6.4522	6.6901	6.9881
C5	1.5132	2.1569	2.1485	2.1485		1.1005	1.1005	1.4142	2.3412	2.6027	2.6027	3.6635	3.9201	3.9201	4.8607	5.0423	5.0423	5.7753
H6	2.1632	2.5053	3.0671	2.5033	1.1005		1.7745	2.0672	2.5989	2.3711	2.9622	3.9901	4.5021	4.1410	5.0147	4.9546	5.2615	5.9812
H7	2.1632	2.5053	2.5033	3.0671	1.1005	1.7745		2.0672	2.5989	2.9622	2.3711	3.9901	4.1410	4.5021	5.0147	5.2615	4.9546	5.9812
O8	2.3695	3.3262	2.6233	2.6233	1.4142	2.0672	2.0672		1.4126	2.0692	2.0692	2.3784	2.5926	2.5926	3.7444	4.0796	4.0796	4.5461
C9	3.6553	4.4823	3.9484	3.9484	2.3412	2.5989	2.5989	1.4126		1.1019	1.1019	1.5151	2.1288	2.1288	2.5214	2.7891	2.7891	3.4731
H10	3.9882	4.6824	4.5318	4.1706	2.6027	2.3711	2.9622	2.0692	1.1019		1.7764	2.1601	3.0514	2.4873	2.7693	2.5857	3.1344	3.7715
H11	3.9882	4.6824	4.1706	4.5318	2.6027	2.9622	2.3711	2.0692	1.1019	1.7764		2.1601	2.4873	3.0514	2.7693	3.1344	2.5857	3.7715
C12	4.7406	5.7005	4.8456	4.8456	3.6635	3.9901	3.9901	2.3784	1.5151	2.1601	2.1601		1.0938	1.0938	1.5257	2.1745	2.1745	2.1736
H13	4.8028	5.8061	4.6577	4.9806	3.9201	4.5021	4.1410	2.5926	2.1288	3.0514	2.4873	1.0938		1.7585	2.1668	3.0802	2.5259	2.5150
H14	4.8028	5.8061	4.9806	4.6577	3.9201	4.1410	4.5021	2.5926	2.1288	2.4873	3.0514	1.0938	1.7585		2.1668	2.5259	3.0802	2.5150
C15	6.1040	6.9887	6.2613	6.2613	4.8607	5.0147	5.0147	3.7444	2.5214	2.7693	2.7693	1.5257	2.1668	2.1668		1.0932	1.0932	1.0919
H16	6.3590	7.1724	6.6901	6.4522	5.0423	4.9546	5.2615	4.0796	2.7891	2.5857	3.1344	2.1745	3.0802	2.5259	1.0932		1.7669	1.7637
H17	6.3590	7.1724	6.4522	6.6901	5.0423	5.2615	4.9546	4.0796	2.7891	3.1344	2.5857	2.1745	2.5259	3.0802	1.0932	1.7669		1.7637
H18	6.9126	7.8573	6.9881	6.9881	5.7753	5.9812	5.9812	4.5461	3.4731	3.7715	3.7715	2.1736	2.5150	2.5150	1.0919	1.7637	1.7637

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	110.728	C1	C5	H7	110.728
C1	C5	O8	108.033	H2	C1	H3	108.716
H2	C1	H4	108.716	H2	C1	C5	110.702
H3	C1	H4	108.403	H3	C1	C5	110.124
H4	C1	C5	110.124	C5	O8	C9	111.832
H6	C5	H7	107.457	H6	C5	O8	109.951
H7	C5	O8	109.951	O8	C9	H10	110.141
O8	C9	H11	110.141	O8	C9	C12	108.605
C9	C12	H13	108.281	C9	C12	H14	108.281
C9	C12	C15	112.029	H10	C9	H11	107.428
H10	C9	C12	110.263	H11	C9	C12	110.263
C12	C15	H16	111.191	C12	C15	H17	111.191
C12	C15	H18	111.193	H13	C12	H14	106.998
H13	C12	C15	110.540	H14	C12	C15	110.540
H16	C15	H17	107.823	H16	C15	H18	107.635
H17	C15	H18	107.635

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=FULL/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=FULL/6-311G*

States and conformations

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