CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-272.938351
Energy at 298.15K	-272.951522
Nuclear repulsion energy	246.410944

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3019	46.17
2	A'	3128	3007	54.98
3	A'	3061	2943	28.77
4	A'	3050	2932	26.99
5	A'	3032	2915	44.88
6	A'	2988	2872	116.29
7	A'	2973	2858	28.76
8	A'	1544	1485	6.51
9	A'	1535	1475	6.53
10	A'	1527	1468	6.47
11	A'	1523	1464	2.30
12	A'	1519	1460	8.53
13	A'	1453	1397	0.71
14	A'	1438	1382	28.86
15	A'	1435	1379	3.68
16	A'	1395	1341	29.56
17	A'	1347	1295	5.60
18	A'	1174	1129	2.81
19	A'	1131	1087	29.36
20	A'	1109	1066	154.90
21	A'	1072	1030	0.94
22	A'	1020	981	17.76
23	A'	917	882	6.14
24	A'	864	830	8.65
25	A'	480	462	4.68
26	A'	390	375	1.36
27	A'	298	287	1.14
28	A'	134	129	0.94
29	A"	3153	3031	48.92
30	A"	3130	3009	104.25
31	A"	3101	2981	0.36
32	A"	3029	2912	75.94
33	A"	3019	2902	53.49
34	A"	1525	1466	12.12
35	A"	1502	1444	9.66
36	A"	1315	1264	0.00
37	A"	1292	1242	0.29
38	A"	1263	1214	1.28
39	A"	1192	1146	7.73
40	A"	1167	1122	1.61
41	A"	915	879	1.07
42	A"	838	806	4.13
43	A"	783	752	5.32
44	A"	235	226	1.05
45	A"	225	216	0.11
46	A"	139	133	6.57
47	A"	80	77	2.49
48	A"	63	61	0.34

Unscaled Zero Point Vibrational Energy (zpe) 36321.4 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34915.8 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/SDD

A	B	C
0.51227	0.04090	0.03928

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.944	2.929	0.000
H2	1.867	3.524	0.000
H3	0.358	3.192	0.888
H4	0.358	3.192	-0.888
C5	1.265	1.436	0.000
H6	1.855	1.159	-0.893
H7	1.855	1.159	0.893
O8	0.000	0.708	0.000
C9	0.150	-0.742	0.000
H10	0.717	-1.063	-0.893
H11	0.717	-1.063	0.893
C12	-1.249	-1.362	0.000
H13	-1.793	-0.998	0.882
H14	-1.793	-0.998	-0.882
C15	-1.203	-2.905	0.000
H16	-0.682	-3.289	-0.888
H17	-0.682	-3.289	0.888
H18	-2.217	-3.326	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		1.0981	1.0961	1.0961	1.5276	2.1811	2.1811	2.4131	3.7556	4.0966	4.0966	4.8193	4.8668	4.8668	6.2167	6.4879	6.4879	7.0086
H2	1.0981		1.7826	1.7826	2.1731	2.5270	2.5270	3.3783	4.5981	4.8118	4.8118	5.7953	5.8834	5.8834	7.1243	7.3277	7.3277	7.9750
H3	1.0961	1.7826		1.7758	2.1672	3.0890	2.5242	2.6616	4.0378	4.6261	4.2695	4.9102	4.7090	5.0305	6.3558	6.7994	6.5633	7.0641
H4	1.0961	1.7826	1.7758		2.1672	2.5242	3.0890	2.6616	4.0378	4.2695	4.6261	4.9102	5.0305	4.7090	6.3558	6.5633	6.7994	7.0641
C5	1.5276	2.1731	2.1672	2.1672		1.1047	1.1047	1.4594	2.4463	2.7090	2.7090	3.7617	4.0062	4.0062	4.9935	5.1864	5.1864	5.8991
H6	2.1811	2.5270	3.0890	2.5242	1.1047		1.7853	2.1072	2.7051	2.4963	3.0694	4.0977	4.5941	4.2377	5.1642	5.1207	5.4215	6.1234
H7	2.1811	2.5270	2.5242	3.0890	1.1047	1.7853		2.1072	2.7051	3.0694	2.4963	4.0977	4.2377	4.5941	5.1642	5.4215	5.1207	6.1234
O8	2.4131	3.3783	2.6616	2.6616	1.4594	2.1072	2.1072		1.4577	2.1090	2.1090	2.4182	2.6270	2.6270	3.8084	4.1508	4.1508	4.6034
C9	3.7556	4.5981	4.0378	4.0378	2.4463	2.7051	2.7051	1.4577		1.1057	1.1057	1.5308	2.1489	2.1489	2.5518	2.8228	2.8228	3.5045
H10	4.0966	4.8118	4.6261	4.2695	2.7090	2.4963	3.0694	2.1090	1.1057		1.7866	2.1806	3.0749	2.5110	2.8074	2.6294	3.1761	3.8119
H11	4.0966	4.8118	4.2695	4.6261	2.7090	3.0694	2.4963	2.1090	1.1057	1.7866		2.1806	2.5110	3.0749	2.8074	3.1761	2.6294	3.8119
C12	4.8193	5.7953	4.9102	4.9102	3.7617	4.0977	4.0977	2.4182	1.5308	2.1806	2.1806		1.0981	1.0981	1.5434	2.1958	2.1958	2.1894
H13	4.8668	5.8834	4.7090	5.0305	4.0062	4.5941	4.2377	2.6270	2.1489	3.0749	2.5110	1.0981		1.7631	2.1825	3.1009	2.5463	2.5260
H14	4.8668	5.8834	5.0305	4.7090	4.0062	4.2377	4.5941	2.6270	2.1489	2.5110	3.0749	1.0981	1.7631		2.1825	2.5463	3.1009	2.5260
C15	6.2167	7.1243	6.3558	6.3558	4.9935	5.1642	5.1642	3.8084	2.5518	2.8074	2.8074	1.5434	2.1825	2.1825		1.0990	1.0990	1.0973
H16	6.4879	7.3277	6.7994	6.5633	5.1864	5.1207	5.4215	4.1508	2.8228	2.6294	3.1761	2.1958	3.1009	2.5463	1.0990		1.7763	1.7734
H17	6.4879	7.3277	6.5633	6.7994	5.1864	5.4215	5.1207	4.1508	2.8228	3.1761	2.6294	2.1958	2.5463	3.1009	1.0990	1.7763		1.7734
H18	7.0086	7.9750	7.0641	7.0641	5.8991	6.1234	6.1234	4.6034	3.5045	3.8119	3.8119	2.1894	2.5260	2.5260	1.0973	1.7734	1.7734

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	110.882	C1	C5	H7	110.882
C1	C5	O8	107.753	H2	C1	H3	108.665
H2	C1	H4	108.665	H2	C1	C5	110.646
H3	C1	H4	108.208	H3	C1	C5	110.297
H4	C1	C5	110.297	C5	O8	C9	113.982
H6	C5	H7	107.808	H6	C5	O8	109.758
H7	C5	O8	109.758	O8	C9	H10	109.961
O8	C9	H11	109.961	O8	C9	C12	108.007
C9	C12	H13	108.539	C9	C12	H14	108.539
C9	C12	C15	112.214	H10	C9	H11	107.784
H10	C9	C12	110.566	H11	C9	C12	110.566
C12	C15	H16	111.288	C12	C15	H17	111.288
C12	C15	H18	110.884	H13	C12	H14	106.795
H13	C12	C15	110.290	H14	C12	C15	110.290
H16	C15	H17	107.828	H16	C15	H18	107.693
H17	C15	H18	107.693

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.626
2	H	0.182
3	H	0.211
4	H	0.211
5	C	-0.153
6	H	0.167
7	H	0.167
8	O	-0.323
9	C	-0.169
10	H	0.162
11	H	0.162
12	C	-0.331
13	H	0.194
14	H	0.194
15	C	-0.637
16	H	0.191
17	H	0.191
18	H	0.206

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

	x	y	z	Total
	1.379	-0.733	0.000	1.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.755	2.341	0.000
y	2.341	-37.973	0.000
z	0.000	0.000	-38.777

Traceless
	x	y	z
x	0.619	2.341	0.000
y	2.341	0.293	0.000
z	0.000	0.000	-0.913

Polar
3z²-r²	-1.825
x²-y²	0.217
xy	2.341
xz	0.000
yz	0.000

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

	x	y	z
x	8.171	1.145	0.000
y	1.145	10.138	0.000
z	0.000	0.000	7.325

<r²> (average value of r²) Å²

<r²>	294.148
(<r²>)^1/2	17.151

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

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