CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-272.986638
Energy at 298.15K	-272.999995
HF Energy	-272.986638
Nuclear repulsion energy	250.736142

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3004	27.36
2	A'	3140	2999	32.97
3	A'	3073	2935	25.50
4	A'	3064	2926	17.29
5	A'	3056	2919	29.57
6	A'	2981	2847	90.56
7	A'	2966	2832	28.12
8	A'	1544	1474	3.32
9	A'	1524	1456	8.15
10	A'	1517	1449	4.77
11	A'	1507	1440	1.87
12	A'	1505	1438	1.96
13	A'	1470	1404	3.02
14	A'	1429	1364	22.59
15	A'	1427	1363	21.17
16	A'	1406	1343	15.39
17	A'	1343	1282	6.36
18	A'	1198	1144	107.22
19	A'	1184	1131	136.39
20	A'	1130	1079	6.97
21	A'	1080	1031	8.70
22	A'	1048	1001	6.99
23	A'	927	885	9.32
24	A'	914	873	3.51
25	A'	506	483	3.75
26	A'	414	396	0.93
27	A'	314	300	0.76
28	A'	143	137	0.35
29	A"	3145	3004	28.00
30	A"	3132	2991	61.70
31	A"	3108	2969	0.33
32	A"	3009	2874	41.47
33	A"	2997	2862	74.99
34	A"	1505	1438	8.71
35	A"	1490	1423	6.95
36	A"	1327	1267	1.80
37	A"	1316	1257	1.95
38	A"	1282	1224	1.60
39	A"	1207	1153	6.87
40	A"	1183	1130	0.93
41	A"	917	876	1.43
42	A"	832	794	0.57
43	A"	779	744	1.22
44	A"	248	237	0.96
45	A"	221	211	0.01
46	A"	153	146	3.97
47	A"	72	69	1.45
48	A"	66	63	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36472.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 34831.1 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/TZVP

A	B	C
0.53143	0.04244	0.04080

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.016	2.849	0.000
H2	1.969	3.381	0.000
H3	0.451	3.147	0.885
H4	0.451	3.147	-0.885
C5	1.249	1.356	0.000
H6	1.828	1.057	-0.886
H7	1.828	1.057	0.886
O8	0.000	0.704	0.000
C9	0.118	-0.698	0.000
H10	0.680	-1.031	-0.886
H11	0.680	-1.031	0.886
C12	-1.268	-1.309	0.000
H13	-1.807	-0.945	0.878
H14	-1.807	-0.945	-0.878
C15	-1.222	-2.831	0.000
H16	-0.703	-3.212	-0.883
H17	-0.703	-3.212	0.883
H18	-2.228	-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		1.0914	1.0906	1.0906	1.5115	2.1582	2.1582	2.3733	3.6593	3.9946	3.9946	4.7438	4.8100	4.8100	6.1053	6.3620	6.3620	6.9098
H2	1.0914		1.7722	1.7722	2.1490	2.4910	2.4910	3.3225	4.4791	4.6810	4.6810	5.6979	5.8087	5.8087	6.9834	7.1683	7.1683	7.8489
H3	1.0906	1.7722		1.7695	2.1505	3.0655	2.5023	2.6364	3.9592	4.5433	4.1839	4.8567	4.6736	4.9950	6.2702	6.7000	6.4627	6.9929
H4	1.0906	1.7722	1.7695		2.1505	2.5023	3.0655	2.6364	3.9592	4.1839	4.5433	4.8567	4.9950	4.6736	6.2702	6.4627	6.7000	6.9929
C5	1.5115	2.1490	2.1505	2.1505		1.0999	1.0999	1.4086	2.3448	2.6091	2.6091	3.6651	3.9246	3.9246	4.8617	5.0454	5.0454	5.7724
H6	2.1582	2.4910	3.0655	2.5023	1.0999		1.7719	2.0616	2.6054	2.3827	2.9696	3.9954	4.5088	4.1495	5.0202	4.9628	5.2685	5.9833
H7	2.1582	2.4910	2.5023	3.0655	1.0999	1.7719		2.0616	2.6054	2.9696	2.3827	3.9954	4.1495	4.5088	5.0202	5.2685	4.9628	5.9833
O8	2.3733	3.3225	2.6364	2.6364	1.4086	2.0616	2.0616		1.4075	2.0639	2.0639	2.3790	2.5993	2.5993	3.7407	4.0760	4.0760	4.5405
C9	3.6593	4.4791	3.9592	3.9592	2.3448	2.6054	2.6054	1.4075		1.1010	1.1010	1.5142	2.1298	2.1298	2.5189	2.7881	2.7881	3.4678
H10	3.9946	4.6810	4.5433	4.1839	2.6091	2.3827	2.9696	2.0639	1.1010		1.7727	2.1575	3.0499	2.4879	2.7644	2.5824	3.1302	3.7647
H11	3.9946	4.6810	4.1839	4.5433	2.6091	2.9696	2.3827	2.0639	1.1010	1.7727		2.1575	2.4879	3.0499	2.7644	3.1302	2.5824	3.7647
C12	4.7438	5.6979	4.8567	4.8567	3.6651	3.9954	3.9954	2.3790	1.5142	2.1575	2.1575		1.0923	1.0923	1.5230	2.1729	2.1729	2.1674
H13	4.8100	5.8087	4.6736	4.9950	3.9246	4.5088	4.1495	2.5993	2.1298	3.0499	2.4879	1.0923		1.7557	2.1607	3.0752	2.5214	2.5035
H14	4.8100	5.8087	4.9950	4.6736	3.9246	4.1495	4.5088	2.5993	2.1298	2.4879	3.0499	1.0923	1.7557		2.1607	2.5214	3.0752	2.5035
C15	6.1053	6.9834	6.2702	6.2702	4.8617	5.0202	5.0202	3.7407	2.5189	2.7644	2.7644	1.5230	2.1607	2.1607		1.0927	1.0927	1.0906
H16	6.3620	7.1683	6.7000	6.4627	5.0454	4.9628	5.2685	4.0760	2.7881	2.5824	3.1302	2.1729	3.0752	2.5214	1.0927		1.7653	1.7628
H17	6.3620	7.1683	6.4627	6.7000	5.0454	5.2685	4.9628	4.0760	2.7881	3.1302	2.5824	2.1729	2.5214	3.0752	1.0927	1.7653		1.7628
H18	6.9098	7.8489	6.9929	6.9929	5.7724	5.9833	5.9833	4.5405	3.4678	3.7647	3.7647	2.1674	2.5035	2.5035	1.0906	1.7628	1.7628

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	110.486	C1	C5	H7	110.486
C1	C5	O8	108.677	H2	C1	H3	108.617
H2	C1	H4	108.617	H2	C1	C5	110.258
H3	C1	H4	108.437	H3	C1	C5	110.427
H4	C1	C5	110.427	C5	O8	C9	112.741
H6	C5	H7	107.314	H6	C5	O8	109.937
H7	C5	O8	109.937	O8	C9	H10	110.132
O8	C9	H11	110.132	O8	C9	C12	108.974
C9	C12	H13	108.506	C9	C12	H14	108.506
C9	C12	C15	112.066	H10	C9	H11	107.233
H10	C9	C12	110.179	H11	C9	C12	110.179
C12	C15	H16	111.281	C12	C15	H17	111.281
C12	C15	H18	110.967	H13	C12	H14	106.954
H13	C12	C15	110.323	H14	C12	C15	110.323
H16	C15	H17	107.760	H16	C15	H18	107.690
H17	C15	H18	107.690

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.338
2	H	0.109
3	H	0.123
4	H	0.123
5	C	-0.068
6	H	0.089
7	H	0.089
8	O	-0.239
9	C	-0.094
10	H	0.085
11	H	0.085
12	C	-0.182
13	H	0.119
14	H	0.119
15	C	-0.375
16	H	0.112
17	H	0.112
18	H	0.132

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

	x	y	z	Total
	0.946	-0.551	0.000	1.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.855	2.157	0.000
y	2.157	-39.004	0.000
z	0.000	0.000	-39.468

Traceless
	x	y	z
x	0.381	2.157	0.000
y	2.157	0.158	0.000
z	0.000	0.000	-0.538

Polar
3z²-r²	-1.077
x²-y²	0.148
xy	2.157
xz	0.000
yz	0.000

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

	x	y	z
x	9.496	0.972	0.000
y	0.972	11.138	0.000
z	0.000	0.000	8.746

<r²> (average value of r²) Å²

<r²>	285.077
(<r²>)^1/2	16.884

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

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

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