CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.940522
Energy at 298.15K	-272.953875
Nuclear repulsion energy	250.280389

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3020	25.19
2	A'	3142	3011	32.02
3	A'	3069	2941	27.68
4	A'	3066	2938	18.32
5	A'	3052	2925	32.50
6	A'	2990	2865	92.19
7	A'	2974	2850	27.00
8	A'	1512	1449	4.04
9	A'	1496	1434	5.41
10	A'	1488	1426	3.52
11	A'	1479	1417	1.60
12	A'	1474	1412	1.33
13	A'	1442	1382	3.00
14	A'	1401	1342	18.06
15	A'	1395	1337	19.58
16	A'	1371	1314	10.03
17	A'	1314	1259	7.74
18	A'	1187	1138	128.40
19	A'	1176	1127	112.35
20	A'	1119	1072	5.26
21	A'	1085	1040	7.49
22	A'	1056	1012	9.43
23	A'	915	877	2.77
24	A'	905	867	7.23
25	A'	494	473	3.10
26	A'	408	391	0.82
27	A'	306	293	0.65
28	A'	140	134	0.43
29	A"	3155	3024	27.22
30	A"	3134	3003	60.11
31	A"	3109	2979	1.42
32	A"	3021	2895	38.28
33	A"	3009	2884	67.11
34	A"	1478	1417	7.23
35	A"	1462	1401	6.42
36	A"	1306	1252	0.71
37	A"	1292	1238	2.17
38	A"	1259	1206	1.50
39	A"	1189	1139	6.16
40	A"	1164	1115	0.56
41	A"	896	859	1.01
42	A"	817	783	0.76
43	A"	759	727	1.67
44	A"	249	238	0.64
45	A"	230	220	0.00
46	A"	152	145	3.38
47	A"	96	92	1.46
48	A"	68	65	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36224.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34714.0 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.52926	0.04234	0.04071

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.028	2.853	0.000
H2	1.990	3.380	0.000
H3	0.464	3.159	0.889
H4	0.464	3.159	-0.889
C5	1.252	1.358	0.000
H6	1.833	1.052	-0.890
H7	1.833	1.052	0.890
O8	0.000	0.707	0.000
C9	0.114	-0.699	0.000
H10	0.681	-1.031	-0.890
H11	0.681	-1.031	0.890
C12	-1.272	-1.312	0.000
H13	-1.816	-0.946	0.881
H14	-1.816	-0.946	-0.881
C15	-1.230	-2.834	0.000
H16	-0.710	-3.222	-0.887
H17	-0.710	-3.222	0.887
H18	-2.243	-3.255	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		1.0971	1.0965	1.0965	1.5116	2.1639	2.1639	2.3791	3.6669	3.9996	3.9996	4.7568	4.8265	4.8265	6.1189	6.3798	6.3798	6.9284
H2	1.0971		1.7799	1.7799	2.1521	2.4969	2.4969	3.3321	4.4890	4.6863	4.6863	5.7135	5.8288	5.8288	6.9988	7.1869	7.1869	7.8701
H3	1.0965	1.7799		1.7785	2.1578	3.0785	2.5124	2.6491	3.9741	4.5573	4.1957	4.8772	4.6958	5.0185	6.2913	6.7262	6.4875	7.0185
H4	1.0965	1.7799	1.7785		2.1578	2.5124	3.0785	2.6491	3.9741	4.1957	4.5573	4.8772	5.0185	4.6958	6.2913	6.4875	6.7262	7.0185
C5	1.5116	2.1521	2.1578	2.1578		1.1054	1.1054	1.4113	2.3505	2.6127	2.6127	3.6736	3.9370	3.9370	4.8722	5.0604	5.0604	5.7877
H6	2.1639	2.4969	3.0785	2.5124	1.1054		1.7795	2.0661	2.6096	2.3803	2.9721	4.0017	4.5212	4.1599	5.0276	4.9727	5.2804	5.9961
H7	2.1639	2.4969	2.5124	3.0785	1.1054	1.7795		2.0661	2.6096	2.9721	2.3803	4.0017	4.1599	4.5212	5.0276	5.2804	4.9727	5.9961
O8	2.3791	3.3321	2.6491	2.6491	1.4113	2.0661	2.0661		1.4101	2.0680	2.0680	2.3857	2.6092	2.6092	3.7490	4.0894	4.0894	4.5530
C9	3.6669	4.4890	3.9741	3.9741	2.3505	2.6096	2.6096	1.4101		1.1064	1.1064	1.5150	2.1360	2.1360	2.5236	2.7983	2.7983	3.4772
H10	3.9996	4.6863	4.5573	4.1957	2.6127	2.3803	2.9721	2.0680	1.1064		1.7799	2.1640	3.0625	2.4983	2.7741	2.5946	3.1446	3.7797
H11	3.9996	4.6863	4.1957	4.5573	2.6127	2.9721	2.3803	2.0680	1.1064	1.7799		2.1640	2.4983	3.0625	2.7741	3.1446	2.5946	3.7797
C12	4.7568	5.7135	4.8772	4.8772	3.6736	4.0017	4.0017	2.3857	1.5150	2.1640	2.1640		1.0984	1.0984	1.5235	2.1794	2.1794	2.1729
H13	4.8265	5.8288	4.6958	5.0185	3.9370	4.5212	4.1599	2.6092	2.1360	3.0625	2.4983	1.0984		1.7626	2.1644	3.0864	2.5298	2.5081
H14	4.8265	5.8288	5.0185	4.6958	3.9370	4.1599	4.5212	2.6092	2.1360	2.4983	3.0625	1.0984	1.7626		2.1644	2.5298	3.0864	2.5081
C15	6.1189	6.9988	6.2913	6.2913	4.8722	5.0276	5.0276	3.7490	2.5236	2.7741	2.7741	1.5235	2.1644	2.1644		1.0985	1.0985	1.0965
H16	6.3798	7.1869	6.7262	6.4875	5.0604	4.9727	5.2804	4.0894	2.7983	2.5946	3.1446	2.1794	3.0864	2.5298	1.0985		1.7734	1.7711
H17	6.3798	7.1869	6.4875	6.7262	5.0604	5.2804	4.9727	4.0894	2.7983	3.1446	2.5946	2.1794	2.5298	3.0864	1.0985	1.7734		1.7711
H18	6.9284	7.8701	7.0185	7.0185	5.7877	5.9961	5.9961	4.5530	3.4772	3.7797	3.7797	2.1729	2.5081	2.5081	1.0965	1.7711	1.7711

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	110.590	C1	C5	H7	110.590
C1	C5	O8	108.913	H2	C1	H3	108.465
H2	C1	H4	108.465	H2	C1	C5	110.158
H3	C1	H4	108.392	H3	C1	C5	110.645
H4	C1	C5	110.645	C5	O8	C9	112.833
H6	C5	H7	107.202	H6	C5	O8	109.765
H7	C5	O8	109.765	O8	C9	H10	109.939
O8	C9	H11	109.939	O8	C9	C12	109.235
C9	C12	H13	108.585	C9	C12	H14	108.585
C9	C12	C15	112.309	H10	C9	H11	107.098
H10	C9	C12	110.304	H11	C9	C12	110.304
C12	C15	H16	111.416	C12	C15	H17	111.416
C12	C15	H18	111.017	H13	C12	H14	106.717
H13	C12	C15	110.233	H14	C12	C15	110.233
H16	C15	H17	107.641	H16	C15	H18	107.580
H17	C15	H18	107.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.364
2	H	-0.103
3	H	-0.101
4	H	-0.101
5	C	0.708
6	H	-0.237
7	H	-0.237
8	O	-0.553
9	C	0.690
10	H	-0.293
11	H	-0.293
12	C	0.624
13	H	-0.252
14	H	-0.252
15	C	0.414
16	H	-0.121
17	H	-0.121
18	H	-0.135

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

	x	y	z	Total
	0.850	-0.514	0.000	0.994
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.056	2.038	0.000
y	2.038	-39.254	0.000
z	0.000	0.000	-39.509

Traceless
	x	y	z
x	0.326	2.038	0.000
y	2.038	0.029	0.000
z	0.000	0.000	-0.355

Polar
3z²-r²	-0.709
x²-y²	0.198
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	10.279	1.148	0.000
y	1.148	12.342	0.000
z	0.000	0.000	9.124

<r²> (average value of r²) Å²

<r²>	285.881
(<r²>)^1/2	16.908

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

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

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