CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-273.079003
Energy at 298.15K	-273.092352
HF Energy	-273.079003
Nuclear repulsion energy	249.648346

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2998	29.60
2	A'	3095	2988	36.38
3	A'	3040	2935	24.19
4	A'	3039	2934	24.71
5	A'	3027	2922	27.54
6	A'	2960	2858	95.88
7	A'	2946	2844	21.16
8	A'	1539	1485	2.34
9	A'	1522	1469	6.91
10	A'	1511	1459	4.21
11	A'	1504	1451	2.37
12	A'	1498	1446	1.83
13	A'	1455	1404	2.35
14	A'	1421	1372	10.07
15	A'	1417	1368	16.87
16	A'	1398	1350	24.01
17	A'	1341	1294	9.18
18	A'	1176	1135	14.48
19	A'	1138	1099	208.64
20	A'	1115	1076	26.76
21	A'	1055	1018	5.80
22	A'	1022	987	10.26
23	A'	914	882	7.50
24	A'	892	861	7.19
25	A'	495	478	3.36
26	A'	403	389	0.82
27	A'	307	297	0.72
28	A'	140	135	0.38
29	A"	3112	3004	30.60
30	A"	3091	2984	67.38
31	A"	3066	2960	0.92
32	A"	2979	2876	47.47
33	A"	2971	2868	67.64
34	A"	1505	1453	7.74
35	A"	1486	1435	6.29
36	A"	1321	1276	0.43
37	A"	1303	1258	2.12
38	A"	1273	1229	1.40
39	A"	1201	1159	7.08
40	A"	1177	1136	0.64
41	A"	912	880	1.34
42	A"	829	800	0.43
43	A"	773	746	1.29
44	A"	252	244	0.83
45	A"	235	226	0.01
46	A"	151	145	3.87
47	A"	93	89	1.48
48	A"	67	65	0.22

Unscaled Zero Point Vibrational Energy (zpe) 36133.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34883.1 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 B3LYP/TZVP

A	B	C
0.52873	0.04197	0.04035

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.953	2.881	0.000
H2	1.893	3.435	0.000
H3	0.380	3.173	0.883
H4	0.380	3.173	-0.883
C5	1.223	1.391	0.000
H6	1.824	1.113	-0.883
H7	1.824	1.113	0.883
O8	0.000	0.700	0.000
C9	0.129	-0.702	0.000
H10	0.707	-1.034	-0.882
H11	0.707	-1.034	0.882
C12	-1.237	-1.337	0.000
H13	-1.800	-0.987	0.873
H14	-1.800	-0.987	-0.873
C15	-1.178	-2.865	0.000
H16	-0.641	-3.239	-0.878
H17	-0.641	-3.239	0.878
H18	-2.174	-3.297	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		1.0907	1.0921	1.0921	1.5137	2.1589	2.1589	2.3805	3.6760	4.0203	4.0203	4.7525	4.8273	4.8273	6.1286	6.3851	6.3851	6.9246
H2	1.0907		1.7708	1.7708	2.1509	2.4851	2.4851	3.3267	4.4971	4.7070	4.7070	5.7069	5.8270	5.8270	7.0090	7.1931	7.1931	7.8655
H3	1.0921	1.7708		1.7652	2.1592	3.0726	2.5147	2.6532	3.9814	4.5733	4.2192	4.8712	4.6962	5.0136	6.2978	6.7273	6.4927	7.0116
H4	1.0921	1.7708	1.7652		2.1592	2.5147	3.0726	2.6532	3.9814	4.2192	4.5733	4.8712	5.0136	4.6962	6.2978	6.4927	6.7273	7.0116
C5	1.5137	2.1509	2.1592	2.1592		1.1035	1.1035	1.4050	2.3615	2.6315	2.6315	3.6735	3.9442	3.9442	4.8870	5.0683	5.0683	5.7898
H6	2.1589	2.4851	3.0726	2.5147	1.1035		1.7659	2.0679	2.6352	2.4199	2.9951	4.0188	4.5415	4.1883	5.0614	5.0019	5.3029	6.0177
H7	2.1589	2.4851	2.5147	3.0726	1.1035	1.7659		2.0679	2.6352	2.9951	2.4199	4.0188	4.1883	4.5415	5.0614	5.3029	5.0019	6.0177
O8	2.3805	3.3267	2.6532	2.6532	1.4050	2.0679	2.0679		1.4071	2.0695	2.0695	2.3826	2.6166	2.6166	3.7544	4.0862	4.0862	4.5498
C9	3.6760	4.4971	3.9814	3.9814	2.3615	2.6352	2.6352	1.4071		1.1057	1.1057	1.5069	2.1368	2.1368	2.5278	2.7936	2.7936	3.4701
H10	4.0203	4.7070	4.5733	4.2192	2.6315	2.4199	2.9951	2.0695	1.1057		1.7638	2.1568	3.0611	2.5082	2.7725	2.5850	3.1274	3.7687
H11	4.0203	4.7070	4.2192	4.5733	2.6315	2.9951	2.4199	2.0695	1.1057	1.7638		2.1568	2.5082	3.0611	2.7725	3.1274	2.5850	3.7687
C12	4.7525	5.7069	4.8712	4.8712	3.6735	4.0188	4.0188	2.3826	1.5069	2.1568	2.1568		1.0961	1.0961	1.5298	2.1789	2.1789	2.1729
H13	4.8273	5.8270	4.6962	5.0136	3.9442	4.5415	4.1883	2.6166	2.1368	3.0611	2.5082	1.0961		1.7460	2.1629	3.0799	2.5335	2.4982
H14	4.8273	5.8270	5.0136	4.6962	3.9442	4.1883	4.5415	2.6166	2.1368	2.5082	3.0611	1.0961	1.7460		2.1629	2.5335	3.0799	2.4982
C15	6.1286	7.0090	6.2978	6.2978	4.8870	5.0614	5.0614	3.7544	2.5278	2.7725	2.7725	1.5298	2.1629	2.1629		1.0954	1.0954	1.0855
H16	6.3851	7.1931	6.7273	6.4927	5.0683	5.0019	5.3029	4.0862	2.7936	2.5850	3.1274	2.1789	3.0799	2.5335	1.0954		1.7565	1.7676
H17	6.3851	7.1931	6.4927	6.7273	5.0683	5.3029	5.0019	4.0862	2.7936	3.1274	2.5850	2.1789	2.5335	3.0799	1.0954	1.7565		1.7676
H18	6.9246	7.8655	7.0116	7.0116	5.7898	6.0177	6.0177	4.5498	3.4701	3.7687	3.7687	2.1729	2.4982	2.4982	1.0855	1.7676	1.7676

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	110.172	C1	C5	H7	110.172
C1	C5	O8	109.242	H2	C1	H3	108.434
H2	C1	H4	108.434	H2	C1	C5	110.297
H3	C1	H4	107.831	H3	C1	C5	110.876
H4	C1	C5	110.876	C5	O8	C9	114.230
H6	C5	H7	106.289	H6	C5	O8	110.469
H7	C5	O8	110.469	O8	C9	H10	110.318
O8	C9	H11	110.318	O8	C9	C12	109.657
C9	C12	H13	109.341	C9	C12	H14	109.341
C9	C12	C15	112.699	H10	C9	H11	105.801
H10	C9	C12	110.346	H11	C9	C12	110.346
C12	C15	H16	111.119	C12	C15	H17	111.119
C12	C15	H18	111.239	H13	C12	H14	105.589
H13	C12	C15	109.812	H14	C12	C15	109.812
H16	C15	H17	106.605	H16	C15	H18	108.291
H17	C15	H18	108.291

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.318
2	H	0.104
3	H	0.118
4	H	0.118
5	C	-0.058
6	H	0.087
7	H	0.087
8	O	-0.258
9	C	-0.081
10	H	0.082
11	H	0.082
12	C	-0.166
13	H	0.112
14	H	0.112
15	C	-0.362
16	H	0.108
17	H	0.108
18	H	0.127

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

	x	y	z	Total
	0.948	-0.539	0.000	1.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.431	2.102	0.000
y	2.102	-39.548	0.000
z	0.000	0.000	-40.002

Traceless
	x	y	z
x	0.344	2.102	0.000
y	2.102	0.169	0.000
z	0.000	0.000	-0.513

Polar
3z²-r²	-1.025
x²-y²	0.117
xy	2.102
xz	0.000
yz	0.000

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

	x	y	z
x	9.667	1.085	0.000
y	1.085	11.556	0.000
z	0.000	0.000	8.830

<r²> (average value of r²) Å²

<r²>	288.226
(<r²>)^1/2	16.977

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

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

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