CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-273.093292
Energy at 298.15K	-273.106612
HF Energy	-273.093292
Nuclear repulsion energy	249.960245

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2988	27.99
2	A'	3095	2980	34.31
3	A'	3039	2925	21.25
4	A'	3035	2921	31.22
5	A'	3026	2913	24.30
6	A'	2958	2848	92.61
7	A'	2943	2833	22.62
8	A'	1534	1477	2.46
9	A'	1519	1462	5.58
10	A'	1508	1452	3.41
11	A'	1501	1445	2.14
12	A'	1496	1440	1.72
13	A'	1450	1396	3.30
14	A'	1418	1365	7.32
15	A'	1412	1359	13.55
16	A'	1393	1341	24.14
17	A'	1336	1286	8.97
18	A'	1175	1131	18.44
19	A'	1144	1101	221.06
20	A'	1114	1072	15.58
21	A'	1056	1017	5.92
22	A'	1024	986	9.30
23	A'	913	879	6.45
24	A'	893	859	6.44
25	A'	494	475	3.05
26	A'	404	389	0.78
27	A'	306	295	0.62
28	A'	139	134	0.39
29	A"	3108	2992	29.75
30	A"	3088	2973	63.11
31	A"	3061	2947	2.69
32	A"	2976	2865	41.41
33	A"	2967	2856	67.54
34	A"	1503	1447	6.93
35	A"	1484	1429	5.89
36	A"	1318	1269	0.52
37	A"	1301	1253	2.25
38	A"	1270	1223	1.39
39	A"	1200	1155	6.83
40	A"	1175	1131	0.56
41	A"	908	874	1.24
42	A"	825	794	0.46
43	A"	768	739	1.43
44	A"	247	238	0.73
45	A"	233	224	0.02
46	A"	151	145	3.32
47	A"	93	90	1.28
48	A"	67	65	0.21

Unscaled Zero Point Vibrational Energy (zpe) 36085.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34736.0 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 B3LYP/Def2TZVPP

A	B	C
0.52986	0.04208	0.04045

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.969	2.881	0.000
H2	1.908	3.436	0.000
H3	0.398	3.168	0.883
H4	0.398	3.168	-0.883
C5	1.237	1.390	0.000
H6	1.824	1.103	-0.884
H7	1.824	1.103	0.884
O8	0.000	0.703	0.000
C9	0.132	-0.706	0.000
H10	0.700	-1.030	-0.885
H11	0.700	-1.030	0.885
C12	-1.249	-1.337	0.000
H13	-1.794	-0.979	0.876
H14	-1.794	-0.979	-0.876
C15	-1.194	-2.863	0.000
H16	-0.673	-3.243	-0.881
H17	-0.673	-3.243	0.881
H18	-2.196	-3.291	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		1.0908	1.0902	1.0902	1.5152	2.1619	2.1619	2.3848	3.6834	4.0193	4.0193	4.7661	4.8273	4.8273	6.1381	6.4015	6.4015	6.9370
H2	1.0908		1.7698	1.7698	2.1537	2.4966	2.4966	3.3341	4.5068	4.7108	4.7108	5.7232	5.8282	5.8282	7.0217	7.2146	7.2146	7.8810
H3	1.0902	1.7698		1.7669	2.1551	3.0691	2.5089	2.6491	3.9819	4.5652	4.2089	4.8775	4.6905	5.0096	6.2997	6.7350	6.4996	7.0167
H4	1.0902	1.7698	1.7669		2.1551	2.5089	3.0691	2.6491	3.9819	4.2089	4.5652	4.8775	5.0096	4.6905	6.2997	6.4996	6.7350	7.0167
C5	1.5152	2.1537	2.1551	2.1551		1.0993	1.0993	1.4152	2.3690	2.6320	2.6320	3.6900	3.9452	3.9452	4.8985	5.0879	5.0879	5.8053
H6	2.1619	2.4966	3.0691	2.5089	1.0993		1.7683	2.0660	2.6296	2.4111	2.9902	4.0222	4.5300	4.1741	5.0613	5.0120	5.3138	6.0211
H7	2.1619	2.4966	2.5089	3.0691	1.0993	1.7683		2.0660	2.6296	2.9902	2.4111	4.0222	4.1741	4.5300	5.0613	5.3138	5.0120	6.0211
O8	2.3848	3.3341	2.6491	2.6491	1.4152	2.0660	2.0660		1.4143	2.0676	2.0676	2.3916	2.6100	2.6100	3.7599	4.0981	4.0981	4.5578
C9	3.6834	4.5068	3.9819	3.9819	2.3690	2.6296	2.6296	1.4143		1.1002	1.1002	1.5186	2.1337	2.1337	2.5322	2.8040	2.8040	3.4796
H10	4.0193	4.7108	4.5652	4.2089	2.6320	2.4111	2.9902	2.0676	1.1002		1.7690	2.1624	3.0535	2.4950	2.7801	2.6040	3.1463	3.7796
H11	4.0193	4.7108	4.2089	4.5652	2.6320	2.9902	2.4111	2.0676	1.1002	1.7690		2.1624	2.4950	3.0535	2.7801	3.1463	2.6040	3.7796
C12	4.7661	5.7232	4.8775	4.8775	3.6900	4.0222	4.0222	2.3916	1.5186	2.1624	2.1624		1.0923	1.0923	1.5268	2.1773	2.1773	2.1717
H13	4.8273	5.8282	4.6905	5.0096	3.9452	4.5300	4.1741	2.6100	2.1337	3.0535	2.4950	1.0923		1.7518	2.1630	3.0778	2.5268	2.5055
H14	4.8273	5.8282	5.0096	4.6905	3.9452	4.1741	4.5300	2.6100	2.1337	2.4950	3.0535	1.0923	1.7518		2.1630	2.5268	3.0778	2.5055
C15	6.1381	7.0217	6.2997	6.2997	4.8985	5.0613	5.0613	3.7599	2.5322	2.7801	2.7801	1.5268	2.1630	2.1630		1.0921	1.0921	1.0902
H16	6.4015	7.2146	6.7350	6.4996	5.0879	5.0120	5.3138	4.0981	2.8040	2.6040	3.1463	2.1773	3.0778	2.5268	1.0921		1.7628	1.7609
H17	6.4015	7.2146	6.4996	6.7350	5.0879	5.3138	5.0120	4.0981	2.8040	3.1463	2.6040	2.1773	2.5268	3.0778	1.0921	1.7628		1.7609
H18	6.9370	7.8810	7.0167	7.0167	5.8053	6.0211	6.0211	4.5578	3.4796	3.7796	3.7796	2.1717	2.5055	2.5055	1.0902	1.7609	1.7609

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	110.556	C1	C5	H7	110.556
C1	C5	O8	108.890	H2	C1	H3	108.483
H2	C1	H4	108.483	H2	C1	C5	110.408
H3	C1	H4	108.273	H3	C1	C5	110.561
H4	C1	C5	110.561	C5	O8	C9	113.701
H6	C5	H7	107.087	H6	C5	O8	109.869
H7	C5	O8	109.869	O8	C9	H10	109.997
O8	C9	H11	109.997	O8	C9	C12	109.207
C9	C12	H13	108.512	C9	C12	H14	108.512
C9	C12	C15	112.500	H10	C9	H11	107.019
H10	C9	C12	110.300	H11	C9	C12	110.300
C12	C15	H16	111.400	C12	C15	H17	111.400
C12	C15	H18	111.062	H13	C12	H14	106.626
H13	C12	C15	110.247	H14	C12	C15	110.247
H16	C15	H17	107.618	H16	C15	H18	107.584
H17	C15	H18	107.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	H	0.071
3	H	0.083
4	H	0.083
5	C	0.044
6	H	0.057
7	H	0.057
8	O	-0.319
9	C	0.036
10	H	0.052
11	H	0.052
12	C	-0.068
13	H	0.058
14	H	0.058
15	C	-0.264
16	H	0.075
17	H	0.075
18	H	0.086

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

	x	y	z	Total
	0.848	-0.487	0.000	0.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.438	1.949	0.000
y	1.949	-39.557	0.000
z	0.000	0.000	-39.916

Traceless
	x	y	z
x	0.299	1.949	0.000
y	1.949	0.119	0.000
z	0.000	0.000	-0.418

Polar
3z²-r²	-0.836
x²-y²	0.120
xy	1.949
xz	0.000
yz	0.000

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

	x	y	z
x	9.937	1.177	0.000
y	1.177	12.069	0.000
z	0.000	0.000	8.956

<r²> (average value of r²) Å²

<r²>	287.577
(<r²>)^1/2	16.958

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

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