CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-272.909140
Energy at 298.15K	-272.922320
HF Energy	-272.909140
Nuclear repulsion energy	249.321236

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3016	32.39
2	A'	3049	3007	40.24
3	A'	2988	2946	26.14
4	A'	2985	2943	35.44
5	A'	2975	2933	30.07
6	A'	2895	2855	111.56
7	A'	2880	2839	22.48
8	A'	1503	1482	1.55
9	A'	1488	1467	4.79
10	A'	1478	1457	2.67
11	A'	1472	1451	2.02
12	A'	1466	1445	1.75
13	A'	1417	1397	4.05
14	A'	1385	1366	6.87
15	A'	1378	1359	10.14
16	A'	1358	1339	26.25
17	A'	1304	1285	8.92
18	A'	1149	1133	10.99
19	A'	1103	1088	174.18
20	A'	1085	1070	76.30
21	A'	1033	1018	5.02
22	A'	1000	986	10.50
23	A'	894	881	5.86
24	A'	870	858	8.13
25	A'	485	479	2.88
26	A'	397	392	0.73
27	A'	301	297	0.53
28	A'	134	132	0.33
29	A"	3062	3019	34.99
30	A"	3042	2999	72.96
31	A"	3014	2972	3.09
32	A"	2912	2872	35.77
33	A"	2904	2863	96.42
34	A"	1474	1454	6.15
35	A"	1456	1435	5.40
36	A"	1292	1274	0.52
37	A"	1272	1254	1.92
38	A"	1243	1226	1.24
39	A"	1173	1157	6.73
40	A"	1148	1132	0.53
41	A"	890	877	1.33
42	A"	808	797	0.52
43	A"	754	743	1.56
44	A"	240	237	0.71
45	A"	227	223	0.02
46	A"	146	144	2.90
47	A"	82	81	1.07
48	A"	57	56	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35361.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34866.8 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 B97D3/cc-pVTZ

A	B	C
0.52622	0.04194	0.04031

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.041	2.864	0.000
H2	2.002	3.390	0.000
H3	0.478	3.169	0.887
H4	0.478	3.169	-0.887
C5	1.265	1.362	0.000
H6	1.845	1.056	-0.888
H7	1.845	1.056	0.888
O8	0.000	0.712	0.000
C9	0.110	-0.705	0.000
H10	0.675	-1.042	-0.888
H11	0.675	-1.042	0.888
C12	-1.284	-1.315	0.000
H13	-1.826	-0.949	0.880
H14	-1.826	-0.949	-0.880
C15	-1.241	-2.845	0.000
H16	-0.719	-3.227	-0.884
H17	-0.719	-3.227	0.884
H18	-2.250	-3.268	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		1.0949	1.0941	1.0941	1.5181	2.1690	2.1690	2.3908	3.6884	4.0223	4.0223	4.7822	4.8514	4.8514	6.1478	6.4020	6.4020	6.9593
H2	1.0949		1.7768	1.7768	2.1571	2.5021	2.5021	3.3433	4.5105	4.7105	4.7105	5.7383	5.8526	5.8526	7.0271	7.2091	7.2091	7.8994
H3	1.0941	1.7768		1.7741	2.1609	3.0799	2.5169	2.6557	3.9910	4.5739	4.2154	4.8986	4.7190	5.0388	6.3169	6.7442	6.5074	7.0471
H4	1.0941	1.7768	1.7741		2.1609	2.5169	3.0799	2.6557	3.9910	4.2154	4.5739	4.8986	5.0388	4.7190	6.3169	6.5074	6.7442	7.0471
C5	1.5181	2.1571	2.1609	2.1609		1.1044	1.1044	1.4222	2.3680	2.6301	2.6301	3.6964	3.9587	3.9587	4.8966	5.0778	5.0778	5.8131
H6	2.1690	2.5021	3.0799	2.5169	1.1044		1.7762	2.0764	2.6269	2.4022	2.9875	4.0248	4.5414	4.1832	5.0523	4.9921	5.2974	6.0211
H7	2.1690	2.5021	2.5169	3.0799	1.1044	1.7762		2.0764	2.6269	2.9875	2.4022	4.0248	4.1832	4.5414	5.0523	5.2974	4.9921	6.0211
O8	2.3908	3.3433	2.6557	2.6557	1.4222	2.0764	2.0764		1.4208	2.0782	2.0782	2.3992	2.6207	2.6207	3.7667	4.1008	4.1008	4.5717
C9	3.6884	4.5105	3.9910	3.9910	2.3680	2.6269	2.6269	1.4208		1.1052	1.1052	1.5211	2.1402	2.1402	2.5303	2.7986	2.7986	3.4838
H10	4.0223	4.7105	4.5739	4.2154	2.6301	2.4022	2.9875	2.0782	1.1052		1.7762	2.1675	3.0639	2.5025	2.7763	2.5920	3.1402	3.7811
H11	4.0223	4.7105	4.2154	4.5739	2.6301	2.9875	2.4022	2.0782	1.1052	1.7762		2.1675	2.5025	3.0639	2.7763	3.1402	2.5920	3.7811
C12	4.7822	5.7383	4.8986	4.8986	3.6964	4.0248	4.0248	2.3992	1.5211	2.1675	2.1675		1.0963	1.0963	1.5302	2.1814	2.1814	2.1789
H13	4.8514	5.8526	4.7190	5.0388	3.9587	4.5414	4.1832	2.6207	2.1402	3.0639	2.5025	1.0963		1.7592	2.1699	3.0867	2.5330	2.5158
H14	4.8514	5.8526	5.0388	4.7190	3.9587	4.1832	4.5414	2.6207	2.1402	2.5025	3.0639	1.0963	1.7592		2.1699	2.5330	3.0867	2.5158
C15	6.1478	7.0271	6.3169	6.3169	4.8966	5.0523	5.0523	3.7667	2.5303	2.7763	2.7763	1.5302	2.1699	2.1699		1.0961	1.0961	1.0942
H16	6.4020	7.2091	6.7442	6.5074	5.0778	4.9921	5.2974	4.1008	2.7986	2.5920	3.1402	2.1814	3.0867	2.5330	1.0961		1.7690	1.7686
H17	6.4020	7.2091	6.5074	6.7442	5.0778	5.2974	4.9921	4.1008	2.7986	3.1402	2.5920	2.1814	2.5330	3.0867	1.0961	1.7690		1.7686
H18	6.9593	7.8994	7.0471	7.0471	5.8131	6.0211	6.0211	4.5717	3.4838	3.7811	3.7811	2.1789	2.5158	2.5158	1.0942	1.7686	1.7686

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	110.543	C1	C5	H7	110.543
C1	C5	O8	108.763	H2	C1	H3	108.545
H2	C1	H4	108.545	H2	C1	C5	110.329
H3	C1	H4	108.309	H3	C1	C5	110.523
H4	C1	C5	110.523	C5	O8	C9	113.088
H6	C5	H7	106.974	H6	C5	O8	110.006
H7	C5	O8	110.006	O8	C9	H10	110.195
O8	C9	H11	110.195	O8	C9	C12	109.132
C9	C12	H13	108.533	C9	C12	H14	108.533
C9	C12	C15	112.255	H10	C9	H11	106.876
H10	C9	C12	110.213	H11	C9	C12	110.213
C12	C15	H16	111.293	C12	C15	H17	111.293
C12	C15	H18	111.090	H13	C12	H14	106.704
H13	C12	C15	110.317	H14	C12	C15	110.317
H16	C15	H17	107.609	H16	C15	H18	107.688
H17	C15	H18	107.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.248
2	H	0.075
3	H	0.086
4	H	0.086
5	C	0.055
6	H	0.040
7	H	0.040
8	O	-0.271
9	C	0.066
10	H	0.034
11	H	0.034
12	C	-0.115
13	H	0.074
14	H	0.074
15	C	-0.273
16	H	0.079
17	H	0.079
18	H	0.088

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

	x	y	z	Total
	0.767	-0.469	0.000	0.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.145	1.873	0.000
y	1.873	-39.368	0.000
z	0.000	0.000	-39.718

Traceless
	x	y	z
x	0.399	1.873	0.000
y	1.873	0.063	0.000
z	0.000	0.000	-0.462

Polar
3z²-r²	-0.924
x²-y²	0.224
xy	1.873
xz	0.000
yz	0.000

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

	x	y	z
x	10.138	1.320	0.000
y	1.320	12.327	0.000
z	0.000	0.000	8.984

<r²> (average value of r²) Å²

<r²>	288.304
(<r²>)^1/2	16.980

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

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