CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-271.490964
Energy at 298.15K	-271.504272
Nuclear repulsion energy	247.326086

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3023	24.74
2	A'	3116	3007	31.64
3	A'	3071	2963	18.48
4	A'	3066	2958	14.16
5	A'	3046	2939	23.89
6	A'	2986	2881	68.41
7	A'	2971	2866	20.29
8	A'	1600	1543	0.56
9	A'	1583	1527	7.33
10	A'	1571	1516	8.63
11	A'	1569	1514	2.82
12	A'	1558	1503	3.33
13	A'	1469	1418	1.97
14	A'	1457	1406	12.21
15	A'	1456	1405	5.73
16	A'	1397	1348	42.30
17	A'	1357	1309	16.24
18	A'	1176	1134	3.78
19	A'	1138	1098	56.43
20	A'	1095	1056	128.39
21	A'	1036	999	0.84
22	A'	997	962	4.05
23	A'	915	883	8.18
24	A'	873	843	7.38
25	A'	479	462	4.88
26	A'	393	379	1.60
27	A'	299	288	1.19
28	A'	133	129	0.53
29	A"	3140	3030	26.26
30	A"	3122	3013	54.75
31	A"	3093	2984	1.80
32	A"	3008	2902	64.97
33	A"	2997	2892	48.34
34	A"	1570	1515	9.04
35	A"	1551	1496	6.26
36	A"	1354	1306	0.02
37	A"	1322	1275	0.01
38	A"	1289	1244	0.55
39	A"	1209	1167	6.17
40	A"	1180	1138	1.25
41	A"	943	910	1.73
42	A"	865	835	1.69
43	A"	798	770	3.50
44	A"	245	236	0.37
45	A"	234	226	0.81
46	A"	149	144	3.97
47	A"	95	92	1.35
48	A"	64	62	0.92

Unscaled Zero Point Vibrational Energy (zpe) 36582.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35298.8 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/3-21G

A	B	C
0.50642	0.04150	0.03980

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.929	2.909	0.000
H2	1.839	3.517	0.000
H3	0.336	3.147	0.887
H4	0.336	3.147	-0.887
C5	1.272	1.418	0.000
H6	1.866	1.156	-0.890
H7	1.866	1.156	0.890
O8	0.000	0.705	0.000
C9	0.162	-0.741	0.000
H10	0.720	-1.076	-0.890
H11	0.720	-1.076	0.890
C12	-1.246	-1.343	0.000
H13	-1.775	-0.971	0.883
H14	-1.775	-0.971	-0.883
C15	-1.207	-2.884	0.000
H16	-0.686	-3.260	-0.888
H17	-0.686	-3.260	0.888
H18	-2.220	-3.300	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		1.0947	1.0936	1.0936	1.5296	2.1775	2.1775	2.3913	3.7294	4.0883	4.0883	4.7759	4.8108	4.8108	6.1746	6.4382	6.4382	6.9621
H2	1.0947		1.7843	1.7843	2.1746	2.5233	2.5233	3.3599	4.5765	4.8106	4.8106	5.7568	5.8297	5.8297	7.0896	7.2866	7.2866	7.9345
H3	1.0936	1.7843		1.7748	2.1571	3.0763	2.5112	2.6198	3.9920	4.5981	4.2406	4.8429	4.6276	4.9549	6.2889	6.7268	6.4882	6.9923
H4	1.0936	1.7843	1.7748		2.1571	2.5112	3.0763	2.6198	3.9920	4.2406	4.5981	4.8429	4.9549	4.6276	6.2889	6.4882	6.7268	6.9923
C5	1.5296	2.1746	2.1571	2.1571		1.1016	1.1016	1.4576	2.4273	2.7049	2.7049	3.7364	3.9711	3.9711	4.9654	5.1481	5.1481	5.8698
H6	2.1775	2.5233	3.0763	2.5112	1.1016		1.7791	2.1159	2.7006	2.5091	3.0763	4.0892	4.5746	4.2170	5.1539	5.1002	5.4012	6.1113
H7	2.1775	2.5233	2.5112	3.0763	1.1016	1.7791		2.1159	2.7006	3.0763	2.5091	4.0892	4.2170	4.5746	5.1539	5.4012	5.1002	6.1113
O8	2.3913	3.3599	2.6198	2.6198	1.4576	2.1159	2.1159		1.4554	2.1175	2.1175	2.3976	2.5964	2.5964	3.7873	4.1211	4.1211	4.5798
C9	3.7294	4.5765	3.9920	3.9920	2.4273	2.7006	2.7006	1.4554		1.1027	1.1027	1.5314	2.1418	2.1418	2.5436	2.8024	2.8024	3.4966
H10	4.0883	4.8106	4.5981	4.2406	2.7049	2.5091	3.0763	2.1175	1.1027		1.7806	2.1744	3.0633	2.4975	2.7888	2.5972	3.1478	3.7927
H11	4.0883	4.8106	4.2406	4.5981	2.7049	3.0763	2.5091	2.1175	1.1027	1.7806		2.1744	2.4975	3.0633	2.7888	3.1478	2.5972	3.7927
C12	4.7759	5.7568	4.8429	4.8429	3.7364	4.0892	4.0892	2.3976	1.5314	2.1744	2.1744		1.0953	1.0953	1.5417	2.1857	2.1857	2.1863
H13	4.8108	5.8297	4.6276	4.9549	3.9711	4.5746	4.2170	2.5964	2.1418	3.0633	2.4975	1.0953		1.7670	2.1830	3.0932	2.5356	2.5309
H14	4.8108	5.8297	4.9549	4.6276	3.9711	4.2170	4.5746	2.5964	2.1418	2.4975	3.0633	1.0953	1.7670		2.1830	2.5356	3.0932	2.5309
C15	6.1746	7.0896	6.2889	6.2889	4.9654	5.1539	5.1539	3.7873	2.5436	2.7888	2.7888	1.5417	2.1830	2.1830		1.0965	1.0965	1.0949
H16	6.4382	7.2866	6.7268	6.4882	5.1481	5.1002	5.4012	4.1211	2.8024	2.5972	3.1478	2.1857	3.0932	2.5356	1.0965		1.7763	1.7737
H17	6.4382	7.2866	6.4882	6.7268	5.1481	5.4012	5.1002	4.1211	2.8024	3.1478	2.5972	2.1857	2.5356	3.0932	1.0965	1.7763		1.7737
H18	6.9621	7.9345	6.9923	6.9923	5.8698	6.1113	6.1113	4.5798	3.4966	3.7927	3.7927	2.1863	2.5309	2.5309	1.0949	1.7737	1.7737

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	110.646	C1	C5	H7	110.646
C1	C5	O8	106.331	H2	C1	H3	109.245
H2	C1	H4	109.245	H2	C1	C5	110.828
H3	C1	H4	108.471	H3	C1	C5	109.507
H4	C1	C5	109.507	C5	O8	C9	112.865
H6	C5	H7	107.710	H6	C5	O8	110.770
H7	C5	O8	110.770	O8	C9	H10	110.992
O8	C9	H11	110.992	O8	C9	C12	106.755
C9	C12	H13	108.106	C9	C12	H14	108.106
C9	C12	C15	111.729	H10	C9	H11	107.693
H10	C9	C12	110.216	H11	C9	C12	110.216
C12	C15	H16	110.755	C12	C15	H17	110.755
C12	C15	H18	110.894	H13	C12	H14	107.527
H13	C12	C15	110.613	H14	C12	C15	110.613
H16	C15	H17	108.184	H16	C15	H18	108.071
H17	C15	H18	108.071

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.571	-0.377
2	H	0.182	0.086
3	H	0.204	0.111
4	H	0.204	0.111
5	C	-0.118	0.359
6	H	0.171	-0.022
7	H	0.171	-0.022
8	O	-0.491	-0.457
9	C	-0.093	0.121
10	H	0.167	0.020
11	H	0.167	0.020
12	C	-0.404	0.109
13	H	0.203	0.017
14	H	0.203	0.017
15	C	-0.563	-0.385
16	H	0.187	0.095
17	H	0.187	0.095
18	H	0.194	0.103

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

	x	y	z	Total
	1.036	-0.562	0.000	1.179
CHELPG
AIM
ESP	1.041	-0.566	0.000	1.185

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.361	1.934	0.000
y	1.934	-38.251	0.000
z	0.000	0.000	-39.460

Traceless
	x	y	z
x	0.494	1.934	0.000
y	1.934	0.660	0.000
z	0.000	0.000	-1.154

Polar
3z²-r²	-2.309
x²-y²	-0.111
xy	1.934
xz	0.000
yz	0.000

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

	x	y	z
x	8.008	1.143	0.000
y	1.143	9.825	0.000
z	0.000	0.000	7.253

<r²> (average value of r²) Å²

<r²>	290.974
(<r²>)^1/2	17.058

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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