CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-272.977074
Energy at 298.15K	-272.990414
Nuclear repulsion energy	249.451526

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3005	30.88
2	A'	3119	2995	36.68
3	A'	3059	2937	19.89
4	A'	3053	2932	31.17
5	A'	3044	2923	25.45
6	A'	2972	2854	92.77
7	A'	2955	2838	19.80
8	A'	1569	1507	0.26
9	A'	1549	1488	7.30
10	A'	1538	1477	3.09
11	A'	1531	1470	2.48
12	A'	1524	1463	1.34
13	A'	1474	1416	4.75
14	A'	1442	1385	2.26
15	A'	1436	1379	22.87
16	A'	1412	1356	38.38
17	A'	1348	1294	18.08
18	A'	1188	1141	35.33
19	A'	1167	1121	196.04
20	A'	1124	1079	10.22
21	A'	1065	1023	5.12
22	A'	1035	994	8.66
23	A'	919	882	7.25
24	A'	903	867	5.22
25	A'	494	474	2.97
26	A'	407	391	0.85
27	A'	306	294	0.59
28	A'	139	133	0.41
29	A"	3135	3010	31.55
30	A"	3111	2987	68.89
31	A"	3084	2962	4.02
32	A"	2991	2873	62.49
33	A"	2982	2863	69.49
34	A"	1532	1471	6.24
35	A"	1514	1454	4.57
36	A"	1330	1277	0.21
37	A"	1313	1261	1.59
38	A"	1283	1232	1.52
39	A"	1217	1169	7.72
40	A"	1189	1142	0.61
41	A"	914	878	1.63
42	A"	833	800	0.53
43	A"	775	745	1.50
44	A"	255	245	0.91
45	A"	238	229	0.01
46	A"	155	149	3.37
47	A"	95	91	1.13
48	A"	69	66	0.29

Unscaled Zero Point Vibrational Energy (zpe) 36457.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 35009.6 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 B3LYP/6-31G*

A	B	C
0.52427	0.04202	0.04037

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.961	2.885	0.000
H2	1.899	3.450	0.000
H3	0.384	3.168	0.887
H4	0.384	3.168	-0.887
C5	1.238	1.390	0.000
H6	1.832	1.107	-0.887
H7	1.832	1.107	0.887
O8	0.000	0.703	0.000
C9	0.140	-0.706	0.000
H10	0.711	-1.034	-0.887
H11	0.711	-1.034	0.887
C12	-1.246	-1.337	0.000
H13	-1.793	-0.974	0.879
H14	-1.793	-0.974	-0.879
C15	-1.195	-2.868	0.000
H16	-0.673	-3.251	-0.885
H17	-0.673	-3.251	0.885
H18	-2.204	-3.295	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	2.1695	2.1695	2.3842	3.6831	4.0261	4.0261	4.7638	4.8218	4.8218	6.1433	6.4109	6.4109	6.9429
H2	1.0956		1.7782	1.7782	2.1628	2.5059	2.5059	3.3396	4.5122	4.7227	4.7227	5.7277	5.8292	5.8292	7.0346	7.2316	7.2316	7.8946
H3	1.0948	1.7782		1.7738	2.1622	3.0804	2.5183	2.6477	3.9811	4.5730	4.2147	4.8721	4.6795	5.0018	6.3014	6.7421	6.5051	7.0179
H4	1.0948	1.7782	1.7738		2.1622	2.5183	3.0804	2.6477	3.9811	4.2147	4.5730	4.8721	5.0018	4.6795	6.3014	6.5051	6.7421	7.0179
C5	1.5202	2.1628	2.1622	2.1622		1.1042	1.1042	1.4162	2.3660	2.6351	2.6351	3.6893	3.9438	3.9438	4.9043	5.0966	5.0966	5.8137
H6	2.1695	2.5059	3.0804	2.5183	1.1042		1.7742	2.0748	2.6329	2.4166	2.9981	4.0290	4.5376	4.1797	5.0741	5.0262	5.3295	6.0372
H7	2.1695	2.5059	2.5183	3.0804	1.1042	1.7742		2.0748	2.6329	2.9981	2.4166	4.0290	4.1797	4.5376	5.0741	5.3295	5.0262	6.0372
O8	2.3842	3.3396	2.6477	2.6477	1.4162	2.0748	2.0748		1.4154	2.0762	2.0762	2.3903	2.6079	2.6079	3.7652	4.1070	4.1070	4.5650
C9	3.6831	4.5122	3.9811	3.9811	2.3660	2.6329	2.6329	1.4154		1.1051	1.1051	1.5237	2.1410	2.1410	2.5414	2.8148	2.8148	3.4928
H10	4.0261	4.7227	4.5730	4.2147	2.6351	2.4166	2.9981	2.0762	1.1051		1.7747	2.1706	3.0654	2.5050	2.7900	2.6132	3.1577	3.7942
H11	4.0261	4.7227	4.2147	4.5730	2.6351	2.9981	2.4166	2.0762	1.1051	1.7747		2.1706	2.5050	3.0654	2.7900	3.1577	2.6132	3.7942
C12	4.7638	5.7277	4.8721	4.8721	3.6893	4.0290	4.0290	2.3903	1.5237	2.1706	2.1706		1.0971	1.0971	1.5316	2.1854	2.1854	2.1796
H13	4.8218	5.8292	4.6795	5.0018	3.9438	4.5376	4.1797	2.6079	2.1410	3.0654	2.5050	1.0971		1.7589	2.1714	3.0905	2.5371	2.5154
H14	4.8218	5.8292	5.0018	4.6795	3.9438	4.1797	4.5376	2.6079	2.1410	2.5050	3.0654	1.0971	1.7589		2.1714	2.5371	3.0905	2.5154
C15	6.1433	7.0346	6.3014	6.3014	4.9043	5.0741	5.0741	3.7652	2.5414	2.7900	2.7900	1.5316	2.1714	2.1714		1.0970	1.0970	1.0952
H16	6.4109	7.2316	6.7421	6.5051	5.0966	5.0262	5.3295	4.1070	2.8148	2.6132	3.1577	2.1854	3.0905	2.5371	1.0970		1.7703	1.7690
H17	6.4109	7.2316	6.5051	6.7421	5.0966	5.3295	5.0262	4.1070	2.8148	3.1577	2.6132	2.1854	2.5371	3.0905	1.0970	1.7703		1.7690
H18	6.9429	7.8946	7.0179	7.0179	5.8137	6.0372	6.0372	4.5650	3.4928	3.7942	3.7942	2.1796	2.5154	2.5154	1.0952	1.7690	1.7690

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	110.514	C1	C5	H7	110.514
C1	C5	O8	108.519	H2	C1	H3	108.540
H2	C1	H4	108.540	H2	C1	C5	110.497
H3	C1	H4	108.202	H3	C1	C5	110.495
H4	C1	C5	110.495	C5	O8	C9	113.350
H6	C5	H7	106.903	H6	C5	O8	110.196
H7	C5	O8	110.196	O8	C9	H10	110.312
O8	C9	H11	110.312	O8	C9	C12	108.780
C9	C12	H13	108.457	C9	C12	H14	108.457
C9	C12	C15	112.564	H10	C9	H11	106.831
H10	C9	C12	110.300	H11	C9	C12	110.300
C12	C15	H16	111.407	C12	C15	H17	111.407
C12	C15	H18	111.058	H13	C12	H14	106.572
H13	C12	C15	110.292	H14	C12	C15	110.292
H16	C15	H17	107.586	H16	C15	H18	107.595
H17	C15	H18	107.595

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.453	-0.274	-0.308
2	H	0.141	0.051	0.063
3	H	0.157	0.079	0.089
4	H	0.157	0.079	0.089
5	C	-0.001	0.434	0.397
6	H	0.116	-0.054	-0.042
7	H	0.116	-0.054	-0.042
8	O	-0.475	-0.497	-0.455
9	C	0.005	0.257	0.146
10	H	0.112	-0.030	0.000
11	H	0.112	-0.030	0.000
12	C	-0.265	0.152	0.177
13	H	0.146	-0.014	-0.009
14	H	0.146	-0.014	-0.009
15	C	-0.452	-0.253	-0.319
16	H	0.144	0.052	0.072
17	H	0.144	0.052	0.072
18	H	0.149	0.064	0.079

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

	x	y	z	Total
	0.835	-0.478	0.000	0.962
CHELPG	0.845	-0.480	0.000	0.972
AIM
ESP	0.844	-0.479	0.000	0.970

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.553	1.855	0.000
y	1.855	-38.435	0.000
z	0.000	0.000	-39.287

Traceless
	x	y	z
x	0.308	1.855	0.000
y	1.855	0.485	0.000
z	0.000	0.000	-0.792

Polar
3z²-r²	-1.585
x²-y²	-0.118
xy	1.855
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	1.062	0.000
y	1.062	10.147	0.000
z	0.000	0.000	7.732

<r²> (average value of r²) Å²

<r²>	287.594
(<r²>)^1/2	16.959

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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