CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-272.802875
Energy at 298.15K	-272.816076
HF Energy	-272.802875
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3018	35.01
2	A'	3067	3007	42.19
3	A'	3002	2943	25.24
4	A'	2996	2938	35.09
5	A'	2986	2928	32.50
6	A'	2902	2845	113.83
7	A'	2885	2828	19.50
8	A'	1538	1508	0.14
9	A'	1518	1489	6.52
10	A'	1509	1479	2.90
11	A'	1502	1473	2.82
12	A'	1495	1466	1.53
13	A'	1442	1413	4.66
14	A'	1411	1384	3.62
15	A'	1405	1377	18.01
16	A'	1379	1352	40.12
17	A'	1318	1293	17.20
18	A'	1162	1139	16.11
19	A'	1126	1104	201.96
20	A'	1099	1077	32.92
21	A'	1044	1023	4.46
22	A'	1013	993	9.64
23	A'	902	884	6.57
24	A'	882	865	6.79
25	A'	488	478	2.79
26	A'	401	393	0.80
27	A'	303	297	0.56
28	A'	135	132	0.40
29	A"	3084	3023	36.23
30	A"	3059	2999	77.67
31	A"	3032	2973	4.14
32	A"	2920	2863	52.02
33	A"	2913	2856	102.80
34	A"	1505	1475	6.11
35	A"	1487	1457	4.49
36	A"	1306	1280	0.20
37	A"	1286	1260	1.33
38	A"	1258	1233	1.26
39	A"	1191	1168	7.11
40	A"	1163	1140	0.62
41	A"	899	881	1.64
42	A"	818	802	0.65
43	A"	763	748	1.61
44	A"	251	246	0.83
45	A"	234	230	0.00
46	A"	151	148	3.18
47	A"	85	83	1.07
48	A"	59	58	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35723.8 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35023.6 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 B97D3/6-31G*

A	B	C
0.52117	0.04188	0.04024

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.024	2.871	0.000
H2	1.983	3.410	0.000
H3	0.454	3.170	0.891
H4	0.454	3.170	-0.891
C5	1.262	1.367	0.000
H6	1.851	1.066	-0.891
H7	1.851	1.066	0.891
O8	0.000	0.711	0.000
C9	0.120	-0.705	0.000
H10	0.688	-1.045	-0.891
H11	0.688	-1.045	0.891
C12	-1.278	-1.319	0.000
H13	-1.822	-0.950	0.884
H14	-1.822	-0.950	-0.884
C15	-1.237	-2.852	0.000
H16	-0.713	-3.237	-0.889
H17	-0.713	-3.237	0.889
H18	-2.251	-3.275	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		1.0997	1.0988	1.0988	1.5233	2.1767	2.1767	2.3909	3.6891	4.0304	4.0304	4.7807	4.8460	4.8460	6.1541	6.4129	6.4129	6.9651
H2	1.0997		1.7854	1.7854	2.1667	2.5116	2.5116	3.3491	4.5173	4.7240	4.7240	5.7439	5.8538	5.8538	7.0416	7.2282	7.2282	7.9135
H3	1.0988	1.7854		1.7813	2.1676	3.0909	2.5257	2.6546	3.9904	4.5822	4.2216	4.8931	4.7071	5.0303	6.3185	6.7517	6.5131	7.0469
H4	1.0988	1.7854	1.7813		2.1676	2.5257	3.0909	2.6546	3.9904	4.2216	4.5822	4.8931	5.0303	4.7071	6.3185	6.5131	6.7517	7.0469
C5	1.5233	2.1667	2.1676	2.1676		1.1095	1.1095	1.4223	2.3659	2.6343	2.6343	3.6962	3.9571	3.9571	4.9036	5.0881	5.0881	5.8218
H6	2.1767	2.5116	3.0909	2.5257	1.1095		1.7822	2.0843	2.6314	2.4093	2.9968	4.0329	4.5495	4.1891	5.0671	5.0087	5.3155	6.0385
H7	2.1767	2.5116	2.5257	3.0909	1.1095	1.7822		2.0843	2.6314	2.9968	2.4093	4.0329	4.1891	4.5495	5.0671	5.3155	5.0087	6.0385
O8	2.3909	3.3491	2.6546	2.6546	1.4223	2.0843	2.0843		1.4213	2.0860	2.0860	2.3984	2.6189	2.6189	3.7719	4.1095	4.1095	4.5782
C9	3.6891	4.5173	3.9904	3.9904	2.3659	2.6314	2.6314	1.4213		1.1103	1.1103	1.5264	2.1473	2.1473	2.5399	2.8099	2.8099	3.4970
H10	4.0304	4.7240	4.5822	4.2216	2.6343	2.4093	2.9968	2.0860	1.1103		1.7824	2.1759	3.0756	2.5119	2.7870	2.6021	3.1525	3.7962
H11	4.0304	4.7240	4.2216	4.5822	2.6343	2.9968	2.4093	2.0860	1.1103	1.7824		2.1759	2.5119	3.0756	2.7870	3.1525	2.6021	3.7962
C12	4.7807	5.7439	4.8931	4.8931	3.6962	4.0329	4.0329	2.3984	1.5264	2.1759	2.1759		1.1011	1.1011	1.5342	2.1887	2.1887	2.1856
H13	4.8460	5.8538	4.7071	5.0303	3.9571	4.5495	4.1891	2.6189	2.1473	3.0756	2.5119	1.1011		1.7671	2.1775	3.0987	2.5420	2.5243
H14	4.8460	5.8538	5.0303	4.7071	3.9571	4.1891	4.5495	2.6189	2.1473	2.5119	3.0756	1.1011	1.7671		2.1775	2.5420	3.0987	2.5243
C15	6.1541	7.0416	6.3185	6.3185	4.9036	5.0671	5.0671	3.7719	2.5399	2.7870	2.7870	1.5342	2.1775	2.1775		1.1011	1.1011	1.0992
H16	6.4129	7.2282	6.7517	6.5131	5.0881	5.0087	5.3155	4.1095	2.8099	2.6021	3.1525	2.1887	3.0987	2.5420	1.1011		1.7772	1.7770
H17	6.4129	7.2282	6.5131	6.7517	5.0881	5.3155	5.0087	4.1095	2.8099	3.1525	2.6021	2.1887	2.5420	3.0987	1.1011	1.7772		1.7770
H18	6.9651	7.9135	7.0469	7.0469	5.8218	6.0385	6.0385	4.5782	3.4970	3.7962	3.7962	2.1856	2.5243	2.5243	1.0992	1.7770	1.7770

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	110.488	C1	C5	H7	110.488
C1	C5	O8	108.475	H2	C1	H3	108.590
H2	C1	H4	108.590	H2	C1	C5	110.382
H3	C1	H4	108.265	H3	C1	C5	110.475
H4	C1	C5	110.475	C5	O8	C9	112.841
H6	C5	H7	106.828	H6	C5	O8	110.283
H7	C5	O8	110.283	O8	C9	H10	110.453
O8	C9	H11	110.453	O8	C9	C12	108.789
C9	C12	H13	108.502	C9	C12	H14	108.502
C9	C12	C15	112.301	H10	C9	H11	106.741
H10	C9	C12	110.199	H11	C9	C12	110.199
C12	C15	H16	111.294	C12	C15	H17	111.294
C12	C15	H18	111.057	H13	C12	H14	106.679
H13	C12	C15	110.335	H14	C12	C15	110.335
H16	C15	H17	107.607	H16	C15	H18	107.706
H17	C15	H18	107.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.466
2	H	0.146
3	H	0.162
4	H	0.162
5	C	-0.018
6	H	0.119
7	H	0.119
8	O	-0.457
9	C	-0.010
10	H	0.115
11	H	0.115
12	C	-0.276
13	H	0.151
14	H	0.151
15	C	-0.465
16	H	0.148
17	H	0.148
18	H	0.154

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.784	-0.478	0.000	0.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.351	1.863	0.000
y	1.863	-38.313	0.000
z	0.000	0.000	-39.137

Traceless
	x	y	z
x	0.374	1.863	0.000
y	1.863	0.431	0.000
z	0.000	0.000	-0.806

Polar
3z²-r²	-1.611
x²-y²	-0.038
xy	1.863
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.735	1.179	0.000
y	1.179	10.495	0.000
z	0.000	0.000	7.895

<r²> (average value of r²) Å²

<r²>	288.419
(<r²>)^1/2	16.983

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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