CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-272.993986
Energy at 298.15K	-273.007295
HF Energy	-272.993986
Nuclear repulsion energy	250.949928

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3003	26.00
2	A'	3133	2997	32.24
3	A'	3065	2932	25.98
4	A'	3059	2927	17.75
5	A'	3052	2920	30.06
6	A'	2977	2848	89.90
7	A'	2962	2834	29.39
8	A'	1534	1468	5.07
9	A'	1519	1453	5.88
10	A'	1513	1447	2.79
11	A'	1504	1438	1.15
12	A'	1502	1437	2.41
13	A'	1462	1399	3.26
14	A'	1423	1362	4.72
15	A'	1420	1359	27.80
16	A'	1400	1339	17.48
17	A'	1337	1279	6.48
18	A'	1197	1145	148.94
19	A'	1184	1132	99.74
20	A'	1127	1078	6.77
21	A'	1079	1032	8.42
22	A'	1047	1002	6.20
23	A'	924	884	7.58
24	A'	912	873	3.44
25	A'	504	482	3.28
26	A'	414	396	0.88
27	A'	313	299	0.67
28	A'	143	137	0.41
29	A"	3137	3001	27.51
30	A"	3124	2988	59.04
31	A"	3100	2965	1.25
32	A"	3003	2873	34.06
33	A"	2991	2861	71.73
34	A"	1502	1437	7.56
35	A"	1487	1422	6.70
36	A"	1324	1267	1.70
37	A"	1313	1256	1.62
38	A"	1278	1223	1.37
39	A"	1203	1151	6.07
40	A"	1178	1127	0.96
41	A"	911	872	1.25
42	A"	825	789	0.64
43	A"	772	738	1.38
44	A"	237	227	0.90
45	A"	213	204	0.00
46	A"	154	148	3.52
47	A"	68	65	0.60
48	A"	60	58	0.78

Unscaled Zero Point Vibrational Energy (zpe) 36362.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34784.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.53255	0.04250	0.04086

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.014	2.849	0.000
H2	1.966	3.378	0.000
H3	0.450	3.146	0.884
H4	0.450	3.146	-0.884
C5	1.247	1.356	0.000
H6	1.824	1.055	-0.885
H7	1.824	1.055	0.885
O8	0.000	0.704	0.000
C9	0.117	-0.698	0.000
H10	0.680	-1.028	-0.885
H11	0.680	-1.028	0.885
C12	-1.267	-1.309	0.000
H13	-1.806	-0.947	0.877
H14	-1.806	-0.947	-0.877
C15	-1.218	-2.830	0.000
H16	-0.699	-3.209	-0.881
H17	-0.699	-3.209	0.881
H18	-2.222	-3.252	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		1.0899	1.0894	1.0894	1.5107	2.1577	2.1577	2.3723	3.6575	3.9903	3.9903	4.7418	4.8089	4.8089	6.1012	6.3563	6.3563	6.9059
H2	1.0899		1.7700	1.7700	2.1465	2.4898	2.4898	3.3195	4.4755	4.6747	4.6747	5.6941	5.8058	5.8058	6.9772	7.1603	7.1603	7.8427
H3	1.0894	1.7700		1.7676	2.1493	3.0636	2.5016	2.6359	3.9577	4.5390	4.1801	4.8554	4.6736	4.9942	6.2669	6.6948	6.4578	6.9899
H4	1.0894	1.7700	1.7676		2.1493	2.5016	3.0636	2.6359	3.9577	4.1801	4.5390	4.8554	4.9942	4.6736	6.2669	6.4578	6.6948	6.9899
C5	1.5107	2.1465	2.1493	2.1493		1.0984	1.0984	1.4072	2.3435	2.6054	2.6054	3.6634	3.9234	3.9234	4.8577	5.0398	5.0398	5.7681
H6	2.1577	2.4898	3.0636	2.5016	1.0984		1.7695	2.0577	2.6016	2.3769	2.9635	3.9909	4.5047	4.1460	5.0134	4.9547	5.2601	5.9760
H7	2.1577	2.4898	2.5016	3.0636	1.0984	1.7695		2.0577	2.6016	2.9635	2.3769	3.9909	4.1460	4.5047	5.0134	5.2601	4.9547	5.9760
O8	2.3723	3.3195	2.6359	2.6359	1.4072	2.0577	2.0577		1.4061	2.0602	2.0602	2.3781	2.5992	2.5992	3.7376	4.0711	4.0711	4.5374
C9	3.6575	4.4755	3.9577	3.9577	2.3435	2.6016	2.6016	1.4061		1.0996	1.0996	1.5133	2.1288	2.1288	2.5162	2.7839	2.7839	3.4643
H10	3.9903	4.6747	4.5390	4.1801	2.6054	2.3769	2.9635	2.0602	1.0996		1.7703	2.1569	3.0483	2.4876	2.7629	2.5801	3.1270	3.7621
H11	3.9903	4.6747	4.1801	4.5390	2.6054	2.9635	2.3769	2.0602	1.0996	1.7703		2.1569	2.4876	3.0483	2.7629	3.1270	2.5801	3.7621
C12	4.7418	5.6941	4.8554	4.8554	3.6634	3.9909	3.9909	2.3781	1.5133	2.1569	2.1569		1.0912	1.0912	1.5216	2.1703	2.1703	2.1655
H13	4.8089	5.8058	4.6736	4.9942	3.9234	4.5047	4.1460	2.5992	2.1288	3.0483	2.4876	1.0912		1.7533	2.1587	3.0717	2.5188	2.5013
H14	4.8089	5.8058	4.9942	4.6736	3.9234	4.1460	4.5047	2.5992	2.1288	2.4876	3.0483	1.0912	1.7533		2.1587	2.5188	3.0717	2.5013
C15	6.1012	6.9772	6.2669	6.2669	4.8577	5.0134	5.0134	3.7376	2.5162	2.7629	2.7629	1.5216	2.1587	2.1587		1.0913	1.0913	1.0892
H16	6.3563	7.1603	6.6948	6.4578	5.0398	4.9547	5.2601	4.0711	2.7839	2.5801	3.1270	2.1703	3.0717	2.5188	1.0913		1.7630	1.7609
H17	6.3563	7.1603	6.4578	6.6948	5.0398	5.2601	4.9547	4.0711	2.7839	3.1270	2.5801	2.1703	2.5188	3.0717	1.0913	1.7630		1.7609
H18	6.9059	7.8427	6.9899	6.9899	5.7681	5.9760	5.9760	4.5374	3.4643	3.7621	3.7621	2.1655	2.5013	2.5013	1.0892	1.7609	1.7609

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	110.582	C1	C5	H7	110.582
C1	C5	O8	108.731	H2	C1	H3	108.618
H2	C1	H4	108.618	H2	C1	C5	110.199
H3	C1	H4	108.440	H3	C1	C5	110.454
H4	C1	C5	110.454	C5	O8	C9	112.821
H6	C5	H7	107.318	H6	C5	O8	109.809
H7	C5	O8	109.809	O8	C9	H10	110.012
O8	C9	H11	110.012	O8	C9	C12	109.039
C9	C12	H13	108.553	C9	C12	H14	108.553
C9	C12	C15	112.005	H10	C9	H11	107.223
H10	C9	C12	110.271	H11	C9	C12	110.271
C12	C15	H16	111.250	C12	C15	H17	111.250
C12	C15	H18	110.996	H13	C12	H14	106.910
H13	C12	C15	110.330	H14	C12	C15	110.330
H16	C15	H17	107.751	H16	C15	H18	107.712
H17	C15	H18	107.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.951
2	H	0.303
3	H	0.241
4	H	0.241
5	C	-0.262
6	H	0.279
7	H	0.279
8	O	-0.488
9	C	-0.227
10	H	0.322
11	H	0.322
12	C	-0.358
13	H	0.222
14	H	0.222
15	C	-0.940
16	H	0.267
17	H	0.267
18	H	0.262

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

	x	y	z	Total
	0.869	-0.520	0.000	1.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.905	2.058	0.000
y	2.058	-39.059	0.000
z	0.000	0.000	-39.345

Traceless
	x	y	z
x	0.297	2.058	0.000
y	2.058	0.066	0.000
z	0.000	0.000	-0.363

Polar
3z²-r²	-0.727
x²-y²	0.154
xy	2.058
xz	0.000
yz	0.000

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

	x	y	z
x	10.167	1.062	0.000
y	1.062	12.128	0.000
z	0.000	0.000	9.098

<r²> (average value of r²) Å²

<r²>	284.699
(<r²>)^1/2	16.873

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

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVTZ

States and conformations

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