CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-272.977074
Energy at 298.15K	-272.990419
Nuclear repulsion energy	249.450550

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2998	30.85
2	A'	3118	2987	36.63
3	A'	3059	2930	19.88
4	A'	3052	2924	31.32
5	A'	3044	2916	25.26
6	A'	2971	2847	93.11
7	A'	2954	2830	19.41
8	A'	1569	1503	0.24
9	A'	1549	1484	7.01
10	A'	1538	1473	3.26
11	A'	1531	1467	2.47
12	A'	1523	1459	1.37
13	A'	1475	1413	3.97
14	A'	1442	1382	2.92
15	A'	1437	1377	23.01
16	A'	1411	1352	38.23
17	A'	1349	1293	18.08
18	A'	1188	1139	36.50
19	A'	1167	1118	195.19
20	A'	1124	1077	10.00
21	A'	1065	1020	5.35
22	A'	1035	992	8.50
23	A'	919	880	7.41
24	A'	903	865	5.08
25	A'	494	473	2.96
26	A'	407	390	0.85
27	A'	307	294	0.59
28	A'	139	134	0.41
29	A"	3134	3003	31.52
30	A"	3110	2980	68.59
31	A"	3084	2954	4.24
32	A"	2991	2865	64.62
33	A"	2981	2856	67.38
34	A"	1531	1467	6.21
35	A"	1515	1451	4.59
36	A"	1331	1275	0.21
37	A"	1311	1256	1.60
38	A"	1284	1230	1.50
39	A"	1217	1166	7.71
40	A"	1189	1139	0.65
41	A"	914	875	1.63
42	A"	832	797	0.53
43	A"	775	743	1.49
44	A"	260	249	0.88
45	A"	236	226	0.00
46	A"	155	148	3.30
47	A"	95	91	1.19
48	A"	69	66	0.33

Unscaled Zero Point Vibrational Energy (zpe) 36455.5 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34924.4 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 B3LYPultrafine/6-31G*

A	B	C
0.52434	0.04202	0.04037

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.962	2.884	0.000
H2	1.901	3.449	0.000
H3	0.386	3.168	0.887
H4	0.386	3.168	-0.887
C5	1.239	1.390	0.000
H6	1.832	1.106	-0.887
H7	1.832	1.106	0.887
O8	0.000	0.703	0.000
C9	0.140	-0.705	0.000
H10	0.711	-1.034	-0.887
H11	0.711	-1.034	0.887
C12	-1.247	-1.336	0.000
H13	-1.794	-0.974	0.879
H14	-1.794	-0.974	-0.879
C15	-1.197	-2.867	0.000
H16	-0.675	-3.251	-0.885
H17	-0.675	-3.251	0.885
H18	-2.205	-3.294	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		1.0956	1.0948	1.0948	1.5202	2.1697	2.1697	2.3841	3.6828	4.0256	4.0256	4.7641	4.8222	4.8222	6.1434	6.4113	6.4113	6.9429
H2	1.0956		1.7782	1.7782	2.1631	2.5064	2.5064	3.3397	4.5121	4.7223	4.7223	5.7280	5.8296	5.8296	7.0348	7.2321	7.2321	7.8947
H3	1.0948	1.7782		1.7737	2.1621	3.0804	2.5184	2.6475	3.9809	4.5724	4.2141	4.8724	4.6800	5.0022	6.3016	6.7425	6.5055	7.0179
H4	1.0948	1.7782	1.7737		2.1621	2.5184	3.0804	2.6475	3.9809	4.2141	4.5724	4.8724	5.0022	4.6800	6.3016	6.5055	6.7425	7.0179
C5	1.5202	2.1631	2.1621	2.1621		1.1042	1.1042	1.4162	2.3657	2.6344	2.6344	3.6892	3.9439	3.9439	4.9042	5.0969	5.0969	5.8134
H6	2.1697	2.5064	3.0804	2.5184	1.1042		1.7741	2.0747	2.6323	2.4155	2.9972	4.0286	4.5373	4.1793	5.0735	5.0259	5.3292	6.0365
H7	2.1697	2.5064	2.5184	3.0804	1.1042	1.7741		2.0747	2.6323	2.9972	2.4155	4.0286	4.1793	4.5373	5.0735	5.3292	5.0259	6.0365
O8	2.3841	3.3397	2.6475	2.6475	1.4162	2.0747	2.0747		1.4155	2.0761	2.0761	2.3906	2.6082	2.6082	3.7655	4.1076	4.1076	4.5649
C9	3.6828	4.5121	3.9809	3.9809	2.3657	2.6323	2.6323	1.4155		1.1051	1.1051	1.5237	2.1410	2.1410	2.5416	2.8153	2.8153	3.4928
H10	4.0256	4.7223	4.5724	4.2141	2.6344	2.4155	2.9972	2.0761	1.1051		1.7748	2.1706	3.0654	2.5050	2.7903	2.6140	3.1584	3.7944
H11	4.0256	4.7223	4.2141	4.5724	2.6344	2.9972	2.4155	2.0761	1.1051	1.7748		2.1706	2.5050	3.0654	2.7903	3.1584	2.6140	3.7944
C12	4.7641	5.7280	4.8724	4.8724	3.6892	4.0286	4.0286	2.3906	1.5237	2.1706	2.1706		1.0971	1.0971	1.5316	2.1855	2.1855	2.1793
H13	4.8222	5.8296	4.6800	5.0022	3.9439	4.5373	4.1793	2.6082	2.1410	3.0654	2.5050	1.0971		1.7590	2.1713	3.0905	2.5372	2.5150
H14	4.8222	5.8296	5.0022	4.6800	3.9439	4.1793	4.5373	2.6082	2.1410	2.5050	3.0654	1.0971	1.7590		2.1713	2.5372	3.0905	2.5150
C15	6.1434	7.0348	6.3016	6.3016	4.9042	5.0735	5.0735	3.7655	2.5416	2.7903	2.7903	1.5316	2.1713	2.1713		1.0970	1.0970	1.0952
H16	6.4113	7.2321	6.7425	6.5055	5.0969	5.0259	5.3292	4.1076	2.8153	2.6140	3.1584	2.1855	3.0905	2.5372	1.0970		1.7703	1.7689
H17	6.4113	7.2321	6.5055	6.7425	5.0969	5.3292	5.0259	4.1076	2.8153	3.1584	2.6140	2.1855	2.5372	3.0905	1.0970	1.7703		1.7689
H18	6.9429	7.8947	7.0179	7.0179	5.8134	6.0365	6.0365	4.5649	3.4928	3.7944	3.7944	2.1793	2.5150	2.5150	1.0952	1.7689	1.7689

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	110.527	C1	C5	H7	110.527
C1	C5	O8	108.513	H2	C1	H3	108.538
H2	C1	H4	108.538	H2	C1	C5	110.516
H3	C1	H4	108.198	H3	C1	C5	110.489
H4	C1	C5	110.489	C5	O8	C9	113.321
H6	C5	H7	106.904	H6	C5	O8	110.186
H7	C5	O8	110.186	O8	C9	H10	110.300
O8	C9	H11	110.300	O8	C9	C12	108.792
C9	C12	H13	108.453	C9	C12	H14	108.453
C9	C12	C15	112.578	H10	C9	H11	106.836
H10	C9	C12	110.303	H11	C9	C12	110.303
C12	C15	H16	111.423	C12	C15	H17	111.423
C12	C15	H18	111.036	H13	C12	H14	106.573
H13	C12	C15	110.288	H14	C12	C15	110.288
H16	C15	H17	107.591	H16	C15	H18	107.587
H17	C15	H18	107.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	H	0.141
3	H	0.157
4	H	0.157
5	C	-0.001
6	H	0.116
7	H	0.116
8	O	-0.475
9	C	0.005
10	H	0.112
11	H	0.112
12	C	-0.265
13	H	0.146
14	H	0.146
15	C	-0.452
16	H	0.144
17	H	0.144
18	H	0.149

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

	x	y	z	Total
	0.835	-0.479	0.000	0.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.551	1.856	0.000
y	1.856	-38.436	0.000
z	0.000	0.000	-39.286

Traceless
	x	y	z
x	0.310	1.856	0.000
y	1.856	0.483	0.000
z	0.000	0.000	-0.792

Polar
3z²-r²	-1.584
x²-y²	-0.115
xy	1.856
xz	0.000
yz	0.000

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

	x	y	z
x	8.453	1.063	0.000
y	1.063	10.145	0.000
z	0.000	0.000	7.731

<r²> (average value of r²) Å²

<r²>	287.600
(<r²>)^1/2	16.959

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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