CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-272.876651
Energy at 298.15K	-272.890003
Nuclear repulsion energy	250.159306

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3012	27.12
2	A'	3136	3000	32.69
3	A'	3068	2935	19.55
4	A'	3064	2931	27.27
5	A'	3053	2921	27.47
6	A'	2978	2849	92.49
7	A'	2962	2834	21.40
8	A'	1564	1497	0.71
9	A'	1543	1476	7.82
10	A'	1533	1466	4.38
11	A'	1526	1460	2.64
12	A'	1519	1453	1.22
13	A'	1472	1408	4.58
14	A'	1437	1375	1.07
15	A'	1431	1369	35.17
16	A'	1406	1345	30.32
17	A'	1342	1284	13.38
18	A'	1198	1146	124.45
19	A'	1184	1133	109.60
20	A'	1127	1078	6.41
21	A'	1079	1032	5.70
22	A'	1051	1005	8.45
23	A'	922	882	6.94
24	A'	911	871	4.39
25	A'	494	472	3.28
26	A'	409	391	0.87
27	A'	305	292	0.64
28	A'	139	133	0.42
29	A"	3153	3016	27.53
30	A"	3128	2993	60.94
31	A"	3102	2967	3.83
32	A"	3002	2872	47.61
33	A"	2992	2862	84.40
34	A"	1527	1461	7.70
35	A"	1509	1444	5.63
36	A"	1328	1270	0.27
37	A"	1312	1255	1.70
38	A"	1281	1225	1.73
39	A"	1214	1161	7.62
40	A"	1186	1135	0.73
41	A"	912	873	1.67
42	A"	830	794	0.93
43	A"	773	739	2.08
44	A"	257	245	0.87
45	A"	238	228	0.01
46	A"	156	149	3.40
47	A"	96	92	1.17
48	A"	69	66	0.28

Unscaled Zero Point Vibrational Energy (zpe) 36530.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34948.9 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 B3PW91/6-31G*

A	B	C
0.52692	0.04231	0.04066

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	2.867	0.000
H2	1.930	3.419	0.000
H3	0.412	3.158	0.887
H4	0.412	3.158	-0.887
C5	1.241	1.373	0.000
H6	1.832	1.083	-0.887
H7	1.832	1.083	0.887
O8	0.000	0.703	0.000
C9	0.131	-0.700	0.000
H10	0.701	-1.033	-0.887
H11	0.701	-1.033	0.887
C12	-1.254	-1.324	0.000
H13	-1.799	-0.959	0.879
H14	-1.799	-0.959	-0.879
C15	-1.208	-2.850	0.000
H16	-0.687	-3.235	-0.885
H17	-0.687	-3.235	0.885
H18	-2.217	-3.275	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		1.0954	1.0947	1.0947	1.5159	2.1655	2.1655	2.3773	3.6676	4.0101	4.0101	4.7512	4.8122	4.8122	6.1226	6.3881	6.3881	6.9260
H2	1.0954		1.7778	1.7778	2.1593	2.5012	2.5012	3.3322	4.4950	4.7037	4.7037	5.7129	5.8180	5.8180	7.0105	7.2047	7.2047	7.8747
H3	1.0947	1.7778		1.7736	2.1583	3.0770	2.5144	2.6420	3.9682	4.5601	4.2009	4.8626	4.6726	4.9952	6.2846	6.7237	6.4860	7.0052
H4	1.0947	1.7778	1.7736		2.1583	2.5144	3.0770	2.6420	3.9682	4.2009	4.5601	4.8626	4.9952	4.6726	6.2846	6.4860	6.7237	7.0052
C5	1.5159	2.1593	2.1583	2.1583		1.1047	1.1047	1.4102	2.3512	2.6210	2.6210	3.6739	3.9309	3.9309	4.8813	5.0725	5.0725	5.7930
H6	2.1655	2.5012	3.0770	2.5144	1.1047		1.7738	2.0705	2.6185	2.3995	2.9841	4.0127	4.5247	4.1657	5.0488	4.9984	5.3032	6.0141
H7	2.1655	2.5012	2.5144	3.0770	1.1047	1.7738		2.0705	2.6185	2.9841	2.3995	4.0127	4.1657	4.5247	5.0488	5.3032	4.9984	6.0141
O8	2.3773	3.3322	2.6420	2.6420	1.4102	2.0705	2.0705		1.4093	2.0721	2.0721	2.3835	2.6023	2.6023	3.7525	4.0941	4.0941	4.5540
C9	3.6676	4.4950	3.9682	3.9682	2.3512	2.6185	2.6185	1.4093		1.1056	1.1056	1.5195	2.1372	2.1372	2.5327	2.8067	2.8067	3.4849
H10	4.0101	4.7037	4.5601	4.2009	2.6210	2.3995	2.9841	2.0721	1.1056		1.7744	2.1663	3.0621	2.5011	2.7801	2.6021	3.1483	3.7849
H11	4.0101	4.7037	4.2009	4.5601	2.6210	2.9841	2.3995	2.0721	1.1056	1.7744		2.1663	2.5011	3.0621	2.7801	3.1483	2.6021	3.7849
C12	4.7512	5.7129	4.8626	4.8626	3.6739	4.0127	4.0127	2.3835	1.5195	2.1663	2.1663		1.0971	1.0971	1.5265	2.1810	2.1810	2.1756
H13	4.8122	5.8180	4.6726	4.9952	3.9309	4.5247	4.1657	2.6023	2.1372	3.0621	2.5011	1.0971		1.7588	2.1676	3.0872	2.5334	2.5123
H14	4.8122	5.8180	4.9952	4.6726	3.9309	4.1657	4.5247	2.6023	2.1372	2.5011	3.0621	1.0971	1.7588		2.1676	2.5334	3.0872	2.5123
C15	6.1226	7.0105	6.2846	6.2846	4.8813	5.0488	5.0488	3.7525	2.5327	2.7801	2.7801	1.5265	2.1676	2.1676		1.0969	1.0969	1.0952
H16	6.3881	7.2047	6.7237	6.4860	5.0725	4.9984	5.3032	4.0941	2.8067	2.6021	3.1483	2.1810	3.0872	2.5334	1.0969		1.7700	1.7684
H17	6.3881	7.2047	6.4860	6.7237	5.0725	5.3032	4.9984	4.0941	2.8067	3.1483	2.6021	2.1810	2.5334	3.0872	1.0969	1.7700		1.7684
H18	6.9260	7.8747	7.0052	7.0052	5.7930	6.0141	6.0141	4.5540	3.4849	3.7849	3.7849	2.1756	2.5123	2.5123	1.0952	1.7684	1.7684

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	110.464	C1	C5	H7	110.464
C1	C5	O8	108.617	H2	C1	H3	108.527
H2	C1	H4	108.527	H2	C1	C5	110.530
H3	C1	H4	108.202	H3	C1	C5	110.492
H4	C1	C5	110.492	C5	O8	C9	113.010
H6	C5	H7	106.801	H6	C5	O8	110.247
H7	C5	O8	110.247	O8	C9	H10	110.377
O8	C9	H11	110.377	O8	C9	C12	108.886
C9	C12	H13	108.447	C9	C12	H14	108.447
C9	C12	C15	112.504	H10	C9	H11	106.731
H10	C9	C12	110.229	H11	C9	C12	110.229
C12	C15	H16	111.428	C12	C15	H17	111.428
C12	C15	H18	111.103	H13	C12	H14	106.552
H13	C12	C15	110.342	H14	C12	C15	110.342
H16	C15	H17	107.571	H16	C15	H18	107.556
H17	C15	H18	107.556

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.523	-0.351
2	H	0.165	0.078
3	H	0.181	0.102
4	H	0.181	0.102
5	C	-0.050	0.376
6	H	0.139	-0.032
7	H	0.139	-0.032
8	O	-0.472	-0.441
9	C	-0.039	0.106
10	H	0.135	0.012
11	H	0.135	0.012
12	C	-0.326	0.182
13	H	0.173	-0.004
14	H	0.173	-0.004
15	C	-0.520	-0.377
16	H	0.167	0.088
17	H	0.167	0.088
18	H	0.174	0.094

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

	x	y	z	Total
	0.838	-0.489	0.000	0.971
CHELPG
AIM
ESP	0.846	-0.486	0.000	0.976

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.209	1.894	0.000
y	1.894	-38.121	0.000
z	0.000	0.000	-39.004

Traceless
	x	y	z
x	0.353	1.894	0.000
y	1.894	0.485	0.000
z	0.000	0.000	-0.838

Polar
3z²-r²	-1.677
x²-y²	-0.088
xy	1.894
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	285.648
(<r²>)^1/2	16.901

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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