CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-272.830638
Energy at 298.15K	-272.844072
HF Energy	-272.830638
Nuclear repulsion energy	250.725411

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3006	21.28
2	A'	3158	2991	25.48
3	A'	3095	2931	14.97
4	A'	3091	2927	23.32
5	A'	3074	2911	20.48
6	A'	3022	2862	75.20
7	A'	3009	2849	19.22
8	A'	1571	1488	0.50
9	A'	1551	1468	7.45
10	A'	1539	1457	5.08
11	A'	1534	1453	1.87
12	A'	1524	1443	0.70
13	A'	1487	1409	4.59
14	A'	1444	1367	30.05
15	A'	1440	1364	18.65
16	A'	1416	1341	27.35
17	A'	1345	1274	11.07
18	A'	1233	1168	195.74
19	A'	1205	1141	26.56
20	A'	1137	1077	6.08
21	A'	1098	1040	7.20
22	A'	1068	1012	5.12
23	A'	928	879	10.55
24	A'	926	877	0.09
25	A'	504	477	3.32
26	A'	419	397	1.13
27	A'	312	296	0.67
28	A'	145	137	0.44
29	A"	3183	3015	22.19
30	A"	3153	2986	52.04
31	A"	3131	2965	1.07
32	A"	3049	2888	45.04
33	A"	3041	2880	69.13
34	A"	1530	1449	7.24
35	A"	1516	1436	5.09
36	A"	1332	1261	1.24
37	A"	1323	1252	1.49
38	A"	1287	1219	1.63
39	A"	1220	1155	8.34
40	A"	1194	1131	0.48
41	A"	912	863	1.95
42	A"	839	794	0.45
43	A"	771	730	1.30
44	A"	269	255	1.02
45	A"	226	214	0.12
46	A"	160	152	4.04
47	A"	104	98	1.05
48	A"	70	66	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36878.3 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34923.7 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 M06-2X/6-31G*

A	B	C
0.52625	0.04260	0.04092

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.999	2.853	0.000
H2	1.945	3.402	0.000
H3	0.427	3.140	0.886
H4	0.427	3.140	-0.886
C5	1.247	1.358	0.000
H6	1.830	1.060	-0.887
H7	1.830	1.060	0.887
O8	0.000	0.704	0.000
C9	0.123	-0.697	0.000
H10	0.688	-1.031	-0.887
H11	0.688	-1.031	0.887
C12	-1.265	-1.311	0.000
H13	-1.806	-0.946	0.880
H14	-1.806	-0.946	-0.880
C15	-1.210	-2.836	0.000
H16	-0.684	-3.212	-0.884
H17	-0.684	-3.212	0.884
H18	-2.214	-3.269	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		1.0934	1.0929	1.0929	1.5156	2.1661	2.1661	2.3701	3.6568	3.9968	3.9968	4.7402	4.8036	4.8036	6.1034	6.3561	6.3561	6.9142
H2	1.0934		1.7772	1.7772	2.1594	2.5061	2.5061	3.3255	4.4853	4.6922	4.6922	5.7021	5.8087	5.8087	6.9903	7.1714	7.1714	7.8608
H3	1.0929	1.7772		1.7720	2.1523	3.0720	2.5088	2.6269	3.9496	4.5401	4.1794	4.8436	4.6559	4.9796	6.2594	6.6868	6.4481	6.9881
H4	1.0929	1.7772	1.7720		2.1523	2.5088	3.0720	2.6269	3.9496	4.1794	4.5401	4.8436	4.9796	4.6559	6.2594	6.4481	6.6868	6.9881
C5	1.5156	2.1594	2.1523	2.1523		1.1025	1.1025	1.4079	2.3424	2.6093	2.6093	3.6653	3.9243	3.9243	4.8609	5.0393	5.0393	5.7781
H6	2.1661	2.5061	3.0720	2.5088	1.1025		1.7738	2.0647	2.6058	2.3831	2.9710	3.9989	4.5128	4.1526	5.0212	4.9570	5.2640	5.9903
H7	2.1661	2.5061	2.5088	3.0720	1.1025	1.7738		2.0647	2.6058	2.9710	2.3831	3.9989	4.1526	4.5128	5.0212	5.2640	4.9570	5.9903
O8	2.3701	3.3255	2.6269	2.6269	1.4079	2.0647	2.0647		1.4064	2.0670	2.0670	2.3795	2.5994	2.5994	3.7415	4.0724	4.0724	4.5483
C9	3.6568	4.4853	3.9496	3.9496	2.3424	2.6058	2.6058	1.4064		1.1041	1.1041	1.5176	2.1342	2.1342	2.5205	2.7852	2.7852	3.4748
H10	3.9968	4.6922	4.5401	4.1794	2.6093	2.3831	2.9710	2.0670	1.1041		1.7748	2.1636	3.0578	2.4954	2.7656	2.5764	3.1268	3.7704
H11	3.9968	4.6922	4.1794	4.5401	2.6093	2.9710	2.3831	2.0670	1.1041	1.7748		2.1636	2.4954	3.0578	2.7656	3.1268	2.5764	3.7704
C12	4.7402	5.7021	4.8436	4.8436	3.6653	3.9989	3.9989	2.3795	1.5176	2.1636	2.1636		1.0954	1.0954	1.5261	2.1753	2.1753	2.1756
H13	4.8036	5.8087	4.6559	4.9796	3.9243	4.5128	4.1526	2.5994	2.1342	3.0578	2.4954	1.0954		1.7598	2.1687	3.0831	2.5284	2.5176
H14	4.8036	5.8087	4.9796	4.6559	3.9243	4.1526	4.5128	2.5994	2.1342	2.4954	3.0578	1.0954	1.7598		2.1687	2.5284	3.0831	2.5176
C15	6.1034	6.9903	6.2594	6.2594	4.8609	5.0212	5.0212	3.7415	2.5205	2.7656	2.7656	1.5261	2.1687	2.1687		1.0953	1.0953	1.0931
H16	6.3561	7.1714	6.6868	6.4481	5.0393	4.9570	5.2640	4.0724	2.7852	2.5764	3.1268	2.1753	3.0831	2.5284	1.0953		1.7688	1.7678
H17	6.3561	7.1714	6.4481	6.6868	5.0393	5.2640	4.9570	4.0724	2.7852	3.1268	2.5764	2.1753	2.5284	3.0831	1.0953	1.7688		1.7678
H18	6.9142	7.8608	6.9881	6.9881	5.7781	5.9903	5.9903	4.5483	3.4748	3.7704	3.7704	2.1756	2.5176	2.5176	1.0931	1.7678	1.7678

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	110.667	C1	C5	H7	110.667
C1	C5	O8	108.271	H2	C1	H3	108.754
H2	C1	H4	108.754	H2	C1	C5	110.679
H3	C1	H4	108.323	H3	C1	C5	110.137
H4	C1	C5	110.137	C5	O8	C9	112.677
H6	C5	H7	107.112	H6	C5	O8	110.065
H7	C5	O8	110.065	O8	C9	H10	110.264
O8	C9	H11	110.264	O8	C9	C12	108.874
C9	C12	H13	108.439	C9	C12	H14	108.439
C9	C12	C15	111.804	H10	C9	H11	106.969
H10	C9	C12	110.231	H11	C9	C12	110.231
C12	C15	H16	111.094	C12	C15	H17	111.094
C12	C15	H18	111.252	H13	C12	H14	106.879
H13	C12	C15	110.559	H14	C12	C15	110.559
H16	C15	H17	107.700	H16	C15	H18	107.768
H17	C15	H18	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.492
2	H	0.158
3	H	0.174
4	H	0.174
5	C	-0.028
6	H	0.132
7	H	0.132
8	O	-0.504
9	C	-0.011
10	H	0.126
11	H	0.126
12	C	-0.309
13	H	0.166
14	H	0.166
15	C	-0.493
16	H	0.158
17	H	0.158
18	H	0.168

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

	x	y	z	Total
	0.863	-0.509	0.000	1.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.549	1.972	0.000
y	1.972	-38.521	0.000
z	0.000	0.000	-39.380

Traceless
	x	y	z
x	0.401	1.972	0.000
y	1.972	0.443	0.000
z	0.000	0.000	-0.845

Polar
3z²-r²	-1.690
x²-y²	-0.028
xy	1.972
xz	0.000
yz	0.000

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

	x	y	z
x	8.365	0.978	0.000
y	0.978	9.890	0.000
z	0.000	0.000	7.735

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

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