CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-272.903300
Energy at 298.15K	-272.916465
HF Energy	-272.903300
Nuclear repulsion energy	249.271105

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3013	31.41
2	A'	3043	3004	39.64
3	A'	2982	2943	26.15
4	A'	2977	2938	34.50
5	A'	2969	2930	31.45
6	A'	2890	2852	111.09
7	A'	2874	2837	24.06
8	A'	1499	1480	2.65
9	A'	1486	1466	4.63
10	A'	1476	1457	2.74
11	A'	1471	1451	2.12
12	A'	1465	1446	2.03
13	A'	1413	1394	3.13
14	A'	1384	1366	7.15
15	A'	1377	1359	7.73
16	A'	1356	1339	23.79
17	A'	1302	1285	7.92
18	A'	1146	1131	11.80
19	A'	1101	1087	182.63
20	A'	1084	1070	67.71
21	A'	1032	1018	5.64
22	A'	999	986	10.51
23	A'	893	881	5.60
24	A'	870	858	7.86
25	A'	486	480	2.83
26	A'	398	392	0.76
27	A'	302	298	0.65
28	A'	135	133	0.43
29	A"	3056	3017	33.93
30	A"	3036	2996	70.10
31	A"	3008	2969	3.51
32	A"	2908	2870	34.08
33	A"	2899	2861	89.96
34	A"	1474	1455	6.65
35	A"	1456	1437	5.90
36	A"	1290	1273	0.54
37	A"	1271	1254	2.10
38	A"	1242	1226	1.14
39	A"	1169	1154	6.19
40	A"	1145	1130	0.54
41	A"	887	876	1.10
42	A"	806	795	0.47
43	A"	751	741	1.30
44	A"	240	236	0.64
45	A"	226	223	0.01
46	A"	145	143	3.41
47	A"	82	81	1.21
48	A"	57	57	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35303.2 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34844.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.52676	0.04190	0.04028

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.045	2.865	0.000
H2	2.009	3.386	0.000
H3	0.484	3.174	0.887
H4	0.484	3.174	-0.887
C5	1.264	1.362	0.000
H6	1.843	1.053	-0.888
H7	1.843	1.053	0.888
O8	0.000	0.712	0.000
C9	0.107	-0.704	0.000
H10	0.672	-1.039	-0.889
H11	0.672	-1.039	0.889
C12	-1.286	-1.315	0.000
H13	-1.830	-0.951	0.880
H14	-1.830	-0.951	-0.880
C15	-1.241	-2.846	0.000
H16	-0.719	-3.229	-0.885
H17	-0.719	-3.229	0.885
H18	-2.249	-3.270	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		1.0950	1.0942	1.0942	1.5188	2.1701	2.1701	2.3934	3.6901	4.0216	4.0216	4.7865	4.8584	4.8584	6.1513	6.4056	6.4056	6.9637
H2	1.0950		1.7762	1.7762	2.1566	2.5022	2.5022	3.3444	4.5102	4.7074	4.7074	5.7408	5.8581	5.8581	7.0279	7.2097	7.2097	7.9013
H3	1.0942	1.7762		1.7743	2.1628	3.0817	2.5187	2.6614	3.9958	4.5761	4.2175	4.9066	4.7298	5.0491	6.3244	6.7516	6.5149	7.0557
H4	1.0942	1.7762	1.7743		2.1628	2.5187	3.0817	2.6614	3.9958	4.2175	4.5761	4.9066	5.0491	4.7298	6.3244	6.5149	6.7516	7.0557
C5	1.5188	2.1566	2.1628	2.1628		1.1044	1.1044	1.4213	2.3677	2.6280	2.6280	3.6974	3.9618	3.9618	4.8967	5.0785	5.0785	5.8136
H6	2.1701	2.5022	3.0817	2.5187	1.1044		1.7768	2.0738	2.6242	2.3971	2.9841	4.0232	4.5419	4.1835	5.0490	4.9894	5.2951	6.0181
H7	2.1701	2.5022	2.5187	3.0817	1.1044	1.7768		2.0738	2.6242	2.9841	2.3971	4.0232	4.1835	4.5419	5.0490	5.2951	4.9894	6.0181
O8	2.3934	3.3444	2.6614	2.6614	1.4213	2.0738	2.0738		1.4199	2.0759	2.0759	2.4008	2.6245	2.6245	3.7678	4.1024	4.1024	4.5733
C9	3.6901	4.5102	3.9958	3.9958	2.3677	2.6242	2.6242	1.4199		1.1054	1.1054	1.5217	2.1419	2.1419	2.5306	2.8002	2.8002	3.4840
H10	4.0216	4.7074	4.5761	4.2175	2.6280	2.3971	2.9841	2.0759	1.1054		1.7775	2.1685	3.0655	2.5039	2.7771	2.5942	3.1425	3.7817
H11	4.0216	4.7074	4.2175	4.5761	2.6280	2.9841	2.3971	2.0759	1.1054	1.7775		2.1685	2.5039	3.0655	2.7771	3.1425	2.5942	3.7817
C12	4.7865	5.7408	4.9066	4.9066	3.6974	4.0232	4.0232	2.4008	1.5217	2.1685	2.1685		1.0965	1.0965	1.5312	2.1833	2.1833	2.1791
H13	4.8584	5.8581	4.7298	5.0491	3.9618	4.5419	4.1835	2.6245	2.1419	3.0655	2.5039	1.0965		1.7596	2.1705	3.0881	2.5343	2.5155
H14	4.8584	5.8581	5.0491	4.7298	3.9618	4.1835	4.5419	2.6245	2.1419	2.5039	3.0655	1.0965	1.7596		2.1705	2.5343	3.0881	2.5155
C15	6.1513	7.0279	6.3244	6.3244	4.8967	5.0490	5.0490	3.7678	2.5306	2.7771	2.7771	1.5312	2.1705	2.1705		1.0961	1.0961	1.0943
H16	6.4056	7.2097	6.7516	6.5149	5.0785	4.9894	5.2951	4.1024	2.8002	2.5942	3.1425	2.1833	3.0881	2.5343	1.0961		1.7693	1.7680
H17	6.4056	7.2097	6.5149	6.7516	5.0785	5.2951	4.9894	4.1024	2.8002	3.1425	2.5942	2.1833	2.5343	3.0881	1.0961	1.7693		1.7680
H18	6.9637	7.9013	7.0557	7.0557	5.8136	6.0181	6.0181	4.5733	3.4840	3.7817	3.7817	2.1791	2.5155	2.5155	1.0943	1.7680	1.7680

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	110.596	C1	C5	H7	110.596
C1	C5	O8	108.935	H2	C1	H3	108.487
H2	C1	H4	108.487	H2	C1	C5	110.287
H3	C1	H4	108.307	H3	C1	C5	110.601
H4	C1	C5	110.601	C5	O8	C9	113.179
H6	C5	H7	107.020	H6	C5	O8	109.839
H7	C5	O8	109.839	O8	C9	H10	110.039
O8	C9	H11	110.039	O8	C9	C12	109.291
C9	C12	H13	108.592	C9	C12	H14	108.592
C9	C12	C15	112.180	H10	C9	H11	106.941
H10	C9	C12	110.254	H11	C9	C12	110.254
C12	C15	H16	111.331	C12	C15	H17	111.331
C12	C15	H18	111.078	H13	C12	H14	106.694
H13	C12	C15	110.304	H14	C12	C15	110.304
H16	C15	H17	107.609	H16	C15	H18	107.654
H17	C15	H18	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.431
2	H	0.115
3	H	0.117
4	H	0.117
5	C	0.182
6	H	0.102
7	H	0.102
8	O	-0.585
9	C	-0.051
10	H	0.108
11	H	0.108
12	C	0.030
13	H	0.105
14	H	0.105
15	C	-0.502
16	H	0.130
17	H	0.130
18	H	0.117

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

	x	y	z	Total
	0.821	-0.506	0.000	0.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.327	2.022	0.000
y	2.022	-39.504	0.000
z	0.000	0.000	-39.860

Traceless
	x	y	z
x	0.355	2.022	0.000
y	2.022	0.089	0.000
z	0.000	0.000	-0.444

Polar
3z²-r²	-0.888
x²-y²	0.177
xy	2.022
xz	0.000
yz	0.000

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

	x	y	z
x	10.532	1.293	0.000
y	1.293	12.823	0.000
z	0.000	0.000	9.274

<r²> (average value of r²) Å²

<r²>	288.635
(<r²>)^1/2	16.989

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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