CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-272.893198
Energy at 298.15K	-272.906519
Nuclear repulsion energy	251.078044

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3012	28.50
2	A'	3126	3001	34.27
3	A'	3058	2936	30.13
4	A'	3057	2935	18.02
5	A'	3043	2922	28.71
6	A'	2970	2852	90.69
7	A'	2955	2837	28.83
8	A'	1533	1472	2.40
9	A'	1515	1454	7.00
10	A'	1504	1444	5.10
11	A'	1498	1438	1.89
12	A'	1490	1431	1.11
13	A'	1451	1393	3.80
14	A'	1409	1353	3.95
15	A'	1405	1349	41.05
16	A'	1384	1328	13.25
17	A'	1324	1271	7.94
18	A'	1188	1140	131.80
19	A'	1176	1129	117.43
20	A'	1119	1074	5.67
21	A'	1076	1033	6.63
22	A'	1048	1007	9.64
23	A'	914	878	4.65
24	A'	904	868	7.52
25	A'	487	467	3.89
26	A'	404	388	0.83
27	A'	298	286	0.66
28	A'	135	130	0.31
29	A"	3139	3014	29.86
30	A"	3117	2993	64.86
31	A"	3091	2968	1.85
32	A"	2995	2876	42.00
33	A"	2983	2864	83.86
34	A"	1497	1437	8.45
35	A"	1476	1417	6.99
36	A"	1311	1259	0.61
37	A"	1298	1246	2.67
38	A"	1265	1214	1.96
39	A"	1197	1149	7.85
40	A"	1171	1125	0.65
41	A"	901	865	1.67
42	A"	820	787	0.67
43	A"	765	735	1.83
44	A"	251	241	0.90
45	A"	233	224	0.03
46	A"	150	144	3.38
47	A"	93	89	1.20
48	A"	67	64	0.20

Unscaled Zero Point Vibrational Energy (zpe) 36213.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34768.1 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 B1B95/6-311G**

A	B	C
0.53081	0.04263	0.04097

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.993	2.852	0.000
H2	1.936	3.401	0.000
H3	0.423	3.142	0.883
H4	0.423	3.142	-0.883
C5	1.242	1.364	0.000
H6	1.826	1.069	-0.885
H7	1.826	1.069	0.885
O8	0.000	0.702	0.000
C9	0.126	-0.698	0.000
H10	0.691	-1.030	-0.885
H11	0.691	-1.030	0.885
C12	-1.255	-1.315	0.000
H13	-1.795	-0.948	0.876
H14	-1.795	-0.948	-0.876
C15	-1.211	-2.835	0.000
H16	-0.691	-3.218	-0.882
H17	-0.691	-3.218	0.882
H18	-2.216	-3.259	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		1.0911	1.0905	1.0905	1.5093	2.1583	2.1583	2.3685	3.6552	3.9933	3.9933	4.7348	4.7940	4.7940	6.0993	6.3608	6.3608	6.9026
H2	1.0911		1.7715	1.7715	2.1517	2.4963	2.4963	3.3213	4.4810	4.6863	4.6863	5.6938	5.7965	5.7965	6.9846	7.1752	7.1752	7.8479
H3	1.0905	1.7715		1.7670	2.1476	3.0647	2.5030	2.6287	3.9515	4.5388	4.1799	4.8429	4.6520	4.9738	6.2583	6.6931	6.4561	6.9793
H4	1.0905	1.7715	1.7670		2.1476	2.5030	3.0647	2.6287	3.9515	4.1799	4.5388	4.8429	4.9738	4.6520	6.2583	6.4561	6.6931	6.9793
C5	1.5093	2.1517	2.1476	2.1476		1.1005	1.1005	1.4075	2.3450	2.6109	2.6109	3.6622	3.9163	3.9163	4.8628	5.0504	5.0504	5.7731
H6	2.1583	2.4963	3.0647	2.5030	1.1005		1.7698	2.0623	2.6072	2.3859	2.9710	3.9951	4.5038	4.1451	5.0246	4.9713	5.2758	5.9877
H7	2.1583	2.4963	2.5030	3.0647	1.1005	1.7698		2.0623	2.6072	2.9710	2.3859	3.9951	4.1451	4.5038	5.0246	5.2758	4.9713	5.9877
O8	2.3685	3.3213	2.6287	2.6287	1.4075	2.0623	2.0623		1.4062	2.0643	2.0643	2.3755	2.5908	2.5908	3.7384	4.0768	4.0768	4.5387
C9	3.6552	4.4810	3.9515	3.9515	2.3450	2.6072	2.6072	1.4062		1.1016	1.1016	1.5125	2.1263	2.1263	2.5202	2.7914	2.7914	3.4699
H10	3.9933	4.6863	4.5388	4.1799	2.6109	2.3859	2.9710	2.0643	1.1016		1.7710	2.1575	3.0486	2.4880	2.7679	2.5883	3.1340	3.7690
H11	3.9933	4.6863	4.1799	4.5388	2.6109	2.9710	2.3859	2.0643	1.1016	1.7710		2.1575	2.4880	3.0486	2.7679	3.1340	2.5883	3.7690
C12	4.7348	5.6938	4.8429	4.8429	3.6622	3.9951	3.9951	2.3755	1.5125	2.1575	2.1575		1.0928	1.0928	1.5208	2.1719	2.1719	2.1687
H13	4.7940	5.7965	4.6520	4.9738	3.9163	4.5038	4.1451	2.5908	2.1263	3.0486	2.4880	1.0928		1.7528	2.1612	3.0761	2.5242	2.5075
H14	4.7940	5.7965	4.9738	4.6520	3.9163	4.1451	4.5038	2.5908	2.1263	2.4880	3.0486	1.0928	1.7528		2.1612	2.5242	3.0761	2.5075
C15	6.0993	6.9846	6.2583	6.2583	4.8628	5.0246	5.0246	3.7384	2.5202	2.7679	2.7679	1.5208	2.1612	2.1612		1.0927	1.0927	1.0906
H16	6.3608	7.1752	6.6931	6.4561	5.0504	4.9713	5.2758	4.0768	2.7914	2.5883	3.1340	2.1719	3.0761	2.5242	1.0927		1.7632	1.7614
H17	6.3608	7.1752	6.4561	6.6931	5.0504	5.2758	4.9713	4.0768	2.7914	3.1340	2.5883	2.1719	2.5242	3.0761	1.0927	1.7632		1.7614
H18	6.9026	7.8479	6.9793	6.9793	5.7731	5.9877	5.9877	4.5387	3.4699	3.7690	3.7690	2.1687	2.5075	2.5075	1.0906	1.7614	1.7614

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	110.607	C1	C5	H7	110.607
C1	C5	O8	108.536	H2	C1	H3	108.593
H2	C1	H4	108.593	H2	C1	C5	110.647
H3	C1	H4	108.228	H3	C1	C5	110.356
H4	C1	C5	110.356	C5	O8	C9	112.903
H6	C5	H7	107.047	H6	C5	O8	110.022
H7	C5	O8	110.022	O8	C9	H10	110.214
O8	C9	H11	110.214	O8	C9	C12	108.901
C9	C12	H13	108.324	C9	C12	H14	108.324
C9	C12	C15	112.370	H10	C9	H11	106.988
H10	C9	C12	110.257	H11	C9	C12	110.257
C12	C15	H16	111.357	C12	C15	H17	111.357
C12	C15	H18	111.225	H13	C12	H14	106.638
H13	C12	C15	110.492	H14	C12	C15	110.492
H16	C15	H17	107.582	H16	C15	H18	107.562
H17	C15	H18	107.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	H	0.116
3	H	0.129
4	H	0.129
5	C	-0.050
6	H	0.101
7	H	0.101
8	O	-0.356
9	C	-0.011
10	H	0.099
11	H	0.099
12	C	-0.292
13	H	0.135
14	H	0.135
15	C	-0.350
16	H	0.120
17	H	0.120
18	H	0.128

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

	x	y	z	Total
	0.871	-0.502	0.000	1.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.833	1.951	0.000
y	1.951	-38.979	0.000
z	0.000	0.000	-39.498

Traceless
	x	y	z
x	0.406	1.951	0.000
y	1.951	0.186	0.000
z	0.000	0.000	-0.592

Polar
3z²-r²	-1.184
x²-y²	0.146
xy	1.951
xz	0.000
yz	0.000

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

	x	y	z
x	9.221	1.091	0.000
y	1.091	11.070	0.000
z	0.000	0.000	8.307

<r²> (average value of r²) Å²

<r²>	284.043
(<r²>)^1/2	16.854

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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