CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.908063
Energy at 298.15K	-272.921379
Nuclear repulsion energy	249.782452

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3022	25.47
2	A'	3123	3012	32.44
3	A'	3052	2944	28.60
4	A'	3049	2941	18.25
5	A'	3035	2928	32.66
6	A'	2971	2866	95.07
7	A'	2955	2851	26.46
8	A'	1503	1450	3.77
9	A'	1488	1435	5.27
10	A'	1479	1427	3.27
11	A'	1471	1419	1.68
12	A'	1466	1414	1.46
13	A'	1432	1381	3.20
14	A'	1391	1342	13.28
15	A'	1387	1338	21.08
16	A'	1363	1315	10.92
17	A'	1307	1261	7.77
18	A'	1175	1133	61.84
19	A'	1162	1121	178.31
20	A'	1111	1071	5.06
21	A'	1075	1037	6.92
22	A'	1045	1008	10.44
23	A'	910	877	3.26
24	A'	897	865	7.13
25	A'	491	474	3.05
26	A'	405	391	0.81
27	A'	304	294	0.64
28	A'	139	134	0.43
29	A"	3137	3026	27.51
30	A"	3115	3005	60.57
31	A"	3090	2981	1.53
32	A"	3001	2894	37.11
33	A"	2989	2884	70.53
34	A"	1471	1419	7.10
35	A"	1455	1403	6.33
36	A"	1299	1253	0.63
37	A"	1283	1238	2.13
38	A"	1251	1207	1.43
39	A"	1181	1140	6.12
40	A"	1157	1116	0.55
41	A"	892	861	1.00
42	A"	814	785	0.76
43	A"	755	729	1.68
44	A"	247	238	0.62
45	A"	229	221	0.00
46	A"	150	145	3.36
47	A"	96	92	1.45
48	A"	67	65	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35998.9 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 34724.5 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 B3PW91/aug-cc-pVDZ

A	B	C
0.52751	0.04216	0.04053

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.028	2.859	0.000
H2	1.991	3.388	0.000
H3	0.463	3.166	0.891
H4	0.463	3.166	-0.891
C5	1.255	1.362	0.000
H6	1.837	1.057	-0.891
H7	1.837	1.057	0.891
O8	0.000	0.708	0.000
C9	0.115	-0.701	0.000
H10	0.683	-1.034	-0.891
H11	0.683	-1.034	0.891
C12	-1.273	-1.315	0.000
H13	-1.818	-0.949	0.882
H14	-1.818	-0.949	-0.882
C15	-1.233	-2.841	0.000
H16	-0.712	-3.229	-0.888
H17	-0.712	-3.229	0.888
H18	-2.247	-3.261	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		1.0987	1.0980	1.0980	1.5140	2.1672	2.1672	2.3838	3.6752	4.0083	4.0083	4.7663	4.8356	4.8356	6.1316	6.3943	6.3943	6.9412
H2	1.0987		1.7820	1.7820	2.1552	2.5004	2.5004	3.3382	4.4986	4.6962	4.6962	5.7245	5.8395	5.8395	7.0132	7.2031	7.2031	7.8846
H3	1.0980	1.7820		1.7810	2.1616	3.0835	2.5169	2.6547	3.9832	4.5671	4.2053	4.8875	4.7054	5.0283	6.3046	6.7413	6.5025	7.0316
H4	1.0980	1.7820	1.7810		2.1616	2.5169	3.0835	2.6547	3.9832	4.2053	4.5671	4.8875	5.0283	4.7054	6.3046	6.5025	6.7413	7.0316
C5	1.5140	2.1552	2.1616	2.1616		1.1071	1.1071	1.4149	2.3571	2.6194	2.6194	3.6820	3.9454	3.9454	4.8838	5.0737	5.0737	5.7997
H6	2.1672	2.5004	3.0835	2.5169	1.1071		1.7817	2.0708	2.6167	2.3875	2.9791	4.0110	4.5307	4.1694	5.0402	4.9869	5.2946	6.0094
H7	2.1672	2.5004	2.5169	3.0835	1.1071	1.7817		2.0708	2.6167	2.9791	2.3875	4.0110	4.1694	4.5307	5.0402	5.2946	4.9869	6.0094
O8	2.3838	3.3382	2.6547	2.6547	1.4149	2.0708	2.0708		1.4138	2.0724	2.0724	2.3905	2.6139	2.6139	3.7569	4.0990	4.0990	4.5612
C9	3.6752	4.4986	3.9832	3.9832	2.3571	2.6167	2.6167	1.4138		1.1080	1.1080	1.5175	2.1394	2.1394	2.5287	2.8047	2.8047	3.4832
H10	4.0083	4.6962	4.5671	4.2053	2.6194	2.3875	2.9791	2.0724	1.1080		1.7820	2.1676	3.0674	2.5030	2.7801	2.6018	3.1518	3.7869
H11	4.0083	4.6962	4.2053	4.5671	2.6194	2.9791	2.3875	2.0724	1.1080	1.7820		2.1676	2.5030	3.0674	2.7801	3.1518	2.6018	3.7869
C12	4.7663	5.7245	4.8875	4.8875	3.6820	4.0110	4.0110	2.3905	1.5175	2.1676	2.1676		1.0999	1.0999	1.5260	2.1833	2.1833	2.1760
H13	4.8356	5.8395	4.7054	5.0283	3.9454	4.5307	4.1694	2.6139	2.1394	3.0674	2.5030	1.0999		1.7643	2.1676	3.0912	2.5342	2.5111
H14	4.8356	5.8395	5.0283	4.7054	3.9454	4.1694	4.5307	2.6139	2.1394	2.5030	3.0674	1.0999	1.7643		2.1676	2.5342	3.0912	2.5111
C15	6.1316	7.0132	6.3046	6.3046	4.8838	5.0402	5.0402	3.7569	2.5287	2.7801	2.7801	1.5260	2.1676	2.1676		1.1001	1.1001	1.0981
H16	6.3943	7.2031	6.7413	6.5025	5.0737	4.9869	5.2946	4.0990	2.8047	2.6018	3.1518	2.1833	3.0912	2.5342	1.1001		1.7760	1.7733
H17	6.3943	7.2031	6.5025	6.7413	5.0737	5.2946	4.9869	4.0990	2.8047	3.1518	2.6018	2.1833	2.5342	3.0912	1.1001	1.7760		1.7733
H18	6.9412	7.8846	7.0316	7.0316	5.7997	6.0094	6.0094	4.5612	3.4832	3.7869	3.7869	2.1760	2.5111	2.5111	1.0981	1.7733	1.7733

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	110.593	C1	C5	H7	110.593
C1	C5	O8	108.903	H2	C1	H3	108.428
H2	C1	H4	108.428	H2	C1	C5	110.144
H3	C1	H4	108.395	H3	C1	C5	110.687
H4	C1	C5	110.687	C5	O8	C9	112.871
H6	C5	H7	107.159	H6	C5	O8	109.789
H7	C5	O8	109.789	O8	C9	H10	109.939
O8	C9	H11	109.939	O8	C9	C12	109.224
C9	C12	H13	108.597	C9	C12	H14	108.597
C9	C12	C15	112.372	H10	C9	H11	107.060
H10	C9	C12	110.329	H11	C9	C12	110.329
C12	C15	H16	111.452	C12	C15	H17	111.452
C12	C15	H18	110.994	H13	C12	H14	106.648
H13	C12	C15	110.220	H14	C12	C15	110.220
H16	C15	H17	107.648	H16	C15	H18	107.549
H17	C15	H18	107.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.442
2	H	-0.127
3	H	-0.128
4	H	-0.128
5	C	0.762
6	H	-0.263
7	H	-0.263
8	O	-0.535
9	C	0.702
10	H	-0.320
11	H	-0.320
12	C	0.728
13	H	-0.286
14	H	-0.286
15	C	0.476
16	H	-0.148
17	H	-0.148
18	H	-0.158

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

	x	y	z	Total
	0.844	-0.511	0.000	0.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.076	2.038	0.000
y	2.038	-39.266	0.000
z	0.000	0.000	-39.536

Traceless
	x	y	z
x	0.324	2.038	0.000
y	2.038	0.041	0.000
z	0.000	0.000	-0.365

Polar
3z²-r²	-0.730
x²-y²	0.189
xy	2.038
xz	0.000
yz	0.000

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

	x	y	z
x	10.387	1.168	0.000
y	1.168	12.485	0.000
z	0.000	0.000	9.211

<r²> (average value of r²) Å²

<r²>	287.011
(<r²>)^1/2	16.941

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

using model chemistry: B3PW91/aug-cc-pVDZ

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: B3PW91/aug-cc-pVDZ

States and conformations

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