CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-233.621927
Energy at 298.15K	-233.633025
HF Energy	-233.621927
Nuclear repulsion energy	198.579481

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3669	6.14
2	A'	3071	3026	56.08
3	A'	3063	3019	7.41
4	A'	3044	3000	69.46
5	A'	2994	2950	11.40
6	A'	2976	2933	38.29
7	A'	1492	1471	9.44
8	A'	1482	1460	4.23
9	A'	1461	1440	0.11
10	A'	1403	1382	3.12
11	A'	1377	1357	21.51
12	A'	1340	1321	29.84
13	A'	1200	1183	41.41
14	A'	1140	1123	49.43
15	A'	1013	999	10.99
16	A'	908	895	3.19
17	A'	883	870	45.75
18	A'	730	720	3.78
19	A'	454	448	9.42
20	A'	413	407	0.43
21	A'	338	333	1.47
22	A'	273	269	0.04
23	A"	3071	3026	42.68
24	A"	3061	3017	9.10
25	A"	3036	2992	2.23
26	A"	2970	2928	22.26
27	A"	1474	1453	3.13
28	A"	1455	1434	0.08
29	A"	1448	1428	0.03
30	A"	1369	1350	12.75
31	A"	1230	1212	24.68
32	A"	1028	1013	1.53
33	A"	946	933	0.01
34	A"	889	876	0.05
35	A"	460	453	11.61
36	A"	339	334	16.06
37	A"	291	287	69.81
38	A"	256	252	20.69
39	A"	205	202	1.03

Unscaled Zero Point Vibrational Energy (zpe) 29152.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 28732.7 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/TZVP

A	B	C
0.15560	0.15460	0.14961

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.014	0.000
O2	-0.487	1.381	0.000
C3	1.526	0.140	0.000
C4	-0.487	-0.708	1.263
C5	-0.487	-0.708	-1.263
H6	-1.454	1.338	0.000
H7	1.992	-0.851	0.000
H8	1.861	0.685	-0.888
H9	1.861	0.685	0.888
H10	-0.096	-1.731	1.309
H11	-0.096	-1.731	-1.309
H12	-0.162	-0.168	2.158
H13	-1.583	-0.768	1.275
H14	-0.162	-0.168	-2.158
H15	-1.583	-0.768	-1.275

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4516	1.5285	1.5351	1.5351	1.9681	2.1700	2.1662	2.1662	2.1844	2.1844	2.1720	2.1803	2.1720	2.1803
O2	1.4516		2.3649	2.4410	2.4410	0.9677	3.3363	2.6050	2.6050	3.3990	3.3990	2.6762	2.7290	2.6762	2.7290
C3	1.5285	2.3649		2.5230	2.5230	3.2117	1.0953	1.0948	1.0948	2.8009	2.8009	2.7568	3.4810	2.7568	3.4810
C4	1.5351	2.4410	2.5230		2.5258	2.5917	2.7862	3.4758	2.7560	1.0964	2.7958	1.0949	1.0979	3.4785	2.7655
C5	1.5351	2.4410	2.5230	2.5258		2.5917	2.7862	2.7560	3.4758	2.7958	1.0964	3.4785	2.7655	1.0949	1.0979
H6	1.9681	0.9677	3.2117	2.5917	2.5917		4.0829	3.4933	3.4933	3.6028	3.6028	2.9317	2.4659	2.9317	2.4659
H7	2.1700	3.3363	1.0953	2.7862	2.7862	4.0829		1.7795	1.7795	2.6173	2.6173	3.1249	3.7972	3.1249	3.7972
H8	2.1662	2.6050	1.0948	3.4758	2.7560	3.4933	1.7795		1.7760	3.8076	3.1380	3.7548	4.3193	2.5363	3.7585
H9	2.1662	2.6050	1.0948	2.7560	3.4758	3.4933	1.7795	1.7760		3.1380	3.8076	2.5363	3.7585	3.7548	4.3193
H10	2.1844	3.3990	2.8009	1.0964	2.7958	3.6028	2.6173	3.8076	3.1380		2.6188	1.7801	1.7722	3.8042	3.1337
H11	2.1844	3.3990	2.8009	2.7958	1.0964	3.6028	2.6173	3.1380	3.8076	2.6188		3.8042	3.1337	1.7801	1.7722
H12	2.1720	2.6762	2.7568	1.0949	3.4785	2.9317	3.1249	3.7548	2.5363	1.7801	3.8042		1.7777	4.3161	3.7642
H13	2.1803	2.7290	3.4810	1.0979	2.7655	2.4659	3.7972	4.3193	3.7585	1.7722	3.1337	1.7777		3.7642	2.5507
H14	2.1720	2.6762	2.7568	3.4785	1.0949	2.9317	3.1249	2.5363	3.7548	3.8042	1.7801	4.3161	3.7642		1.7777
H15	2.1803	2.7290	3.4810	2.7655	1.0979	2.4659	3.7972	3.7585	4.3193	3.1337	1.7722	3.7642	2.5507	1.7777

picture of Ethanol, 1,1-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	34.069	C1	C5	H3	34.474
C1	C5	H4	34.647	C1	C9	H6	30.634
C1	C9	H7	65.882	C1	C9	H8	65.799
C1	C13	H10	66.166	C1	C13	H11	44.166
C1	C13	H12	65.646	C1	O15	H14	65.646
H2	C5	H3	56.874	H2	C5	H4	58.845
H3	C5	H4	59.963	C5	C1	C9	139.166
C5	C1	C13	94.605	C5	C1	O15	28.101
H6	C9	H7	96.003	H6	C9	H8	75.274
H7	C9	H8	60.065	C9	C1	C13	119.695
C9	C1	O15	167.146	H10	C13	H11	56.670
H10	C13	H12	60.192	H11	C13	H12	97.691
C13	C1	O15	71.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.109
2	O	-0.352
3	C	-0.300
4	C	-0.345
5	C	-0.345
6	H	0.252
7	H	0.098
8	H	0.115
9	H	0.115
10	H	0.102
11	H	0.102
12	H	0.125
13	H	0.100
14	H	0.125
15	H	0.100

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

	x	y	z	Total
	-0.770	-1.422	0.000	1.617
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.589	-1.341	0.000
y	-1.341	-36.332	0.000
z	0.000	0.000	-33.837

Traceless
	x	y	z
x	4.496	-1.341	0.000
y	-1.341	-4.119	0.000
z	0.000	0.000	-0.376

Polar
3z²-r²	-0.752
x²-y²	5.743
xy	-1.341
xz	0.000
yz	0.000

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

	x	y	z
x	8.539	0.080	0.000
y	0.080	7.978	0.000
z	0.000	0.000	8.326

<r²> (average value of r²) Å²

<r²>	126.574
(<r²>)^1/2	11.251

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-233.621908
Energy at 298.15K	-233.632958
HF Energy	-233.621908
Nuclear repulsion energy	198.593513

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3671	6.24
2	A	3071	3026	56.59
3	A	3069	3025	43.59
4	A	3062	3018	7.81
5	A	3060	3016	7.73
6	A	3043	3000	69.40
7	A	3035	2992	2.68
8	A	2993	2950	10.42
9	A	2976	2933	38.41
10	A	2970	2927	22.38
11	A	1491	1469	9.31
12	A	1481	1460	4.46
13	A	1472	1451	3.09
14	A	1460	1439	0.20
15	A	1455	1434	0.06
16	A	1447	1426	0.05
17	A	1402	1381	2.75
18	A	1376	1356	22.05
19	A	1369	1349	12.91
20	A	1340	1321	30.80
21	A	1230	1212	24.56
22	A	1200	1182	42.42
23	A	1141	1124	49.58
24	A	1027	1012	1.53
25	A	1012	998	10.18
26	A	944	931	0.00
27	A	905	892	4.56
28	A	888	875	0.06
29	A	883	870	43.48
30	A	730	720	3.60
31	A	459	453	11.37
32	A	454	447	9.43
33	A	412	406	0.39
34	A	337	332	13.38
35	A	335	330	1.14
36	A	286	282	82.46
37	A	268	264	0.05
38	A	250	246	10.01
39	A	193	190	2.11

Unscaled Zero Point Vibrational Energy (zpe) 29124.0 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 28704.6 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/TZVP

A	B	C
0.15564	0.15457	0.14966

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.000	0.014
H2	1.745	1.274	-0.233
H3	0.207	2.158	-0.108
H4	0.634	1.308	-1.613
C5	0.685	1.262	-0.519
H6	-1.983	0.888	0.065
H7	-1.983	-0.888	0.065
H8	-1.622	-0.000	-1.435
C9	-1.492	-0.000	-0.348
H10	0.208	-2.158	-0.108
H11	1.745	-1.274	-0.233
H12	0.635	-1.308	-1.613
C13	0.685	-1.262	-0.519
H14	0.959	0.000	1.728
O15	0.028	-0.000	1.464

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1802	2.1720	2.1841	1.5351	2.1668	2.1668	2.1698	1.5289	2.1720	2.1802	2.1841	1.5351	1.9678	1.4507
H2	2.1802		1.7779	1.7722	1.0980	3.7595	4.3196	3.7955	3.4811	3.7627	2.5479	3.1317	2.7638	2.4672	2.7295
H3	2.1720	1.7779		1.7803	1.0949	2.5378	3.7556	3.1248	2.7576	4.3160	3.7627	3.8029	3.4779	2.9317	2.6761
H4	2.1841	1.7722	1.7803		1.0964	3.1372	3.8063	2.6144	2.7994	3.8029	3.1316	2.6164	2.7943	3.6032	3.3985
C5	1.5351	1.0980	1.0949	1.0964		2.7565	3.4759	2.7849	2.5229	3.4779	2.7638	2.7943	2.5248	2.5921	2.4409
H6	2.1668	3.7595	2.5378	3.1372	2.7565		1.7758	1.7797	1.0949	3.7556	4.3196	3.8063	3.4759	3.4942	2.6059
H7	2.1668	4.3196	3.7556	3.8063	3.4759	1.7758		1.7797	1.0949	2.5378	3.7595	3.1371	2.7565	3.4942	2.6059
H8	2.1698	3.7955	3.1248	2.6144	2.7849	1.7797	1.7797		1.0951	3.1249	3.7956	2.6144	2.7849	4.0827	3.3359
C9	1.5289	3.4811	2.7576	2.7994	2.5229	1.0949	1.0949	1.0951		2.7576	3.4811	2.7994	2.5229	3.2123	2.3653
H10	2.1720	3.7627	4.3160	3.8029	3.4779	3.7556	2.5378	3.1249	2.7576		1.7779	1.7803	1.0949	2.9316	2.6761
H11	2.1802	2.5479	3.7627	3.1316	2.7638	4.3196	3.7595	3.7956	3.4811	1.7779		1.7722	1.0980	2.4672	2.7295
H12	2.1841	3.1317	3.8029	2.6164	2.7943	3.8063	3.1371	2.6144	2.7994	1.7803	1.7722		1.0964	3.6032	3.3985
C13	1.5351	2.7638	3.4779	2.7943	2.5248	3.4759	2.7565	2.7849	2.5229	1.0949	1.0980	1.0964		2.5921	2.4409
H14	1.9678	2.4672	2.9317	3.6032	2.5921	3.4942	3.4942	4.0827	3.2123	2.9316	2.4672	3.6032	2.5921		0.9675
O15	1.4507	2.7295	2.6761	3.3985	2.4409	2.6059	2.6059	3.3359	2.3653	2.6761	2.7295	3.3985	2.4409	0.9675

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.692	C1	C5	H3	110.230
C1	C5	H4	111.100	C1	C9	H6	110.248
C1	C9	H7	110.248	C1	C9	H8	110.475
C1	C13	H10	110.230	C1	C13	H11	110.692
C1	C13	H12	111.100	C1	O15	H14	107.233
H2	C5	H3	108.339	H2	C5	H4	107.723
H3	C5	H4	108.665	C5	C1	C9	110.851
C5	C1	C13	110.642	C5	C1	O15	109.642
H6	C9	H7	108.382	H6	C9	H8	108.717
H7	C9	H8	108.717	C9	C1	C13	110.851
C9	C1	O15	105.063	H10	C13	H11	108.339
H10	C13	H12	108.665	H11	C13	H12	107.723
C13	C1	O15	109.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.109
2	H	0.100
3	H	0.125
4	H	0.102
5	C	-0.345
6	H	0.115
7	H	0.115
8	H	0.098
9	C	-0.300
10	H	0.125
11	H	0.100
12	H	0.102
13	C	-0.345
14	H	0.252
15	O	-0.352

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

	x	y	z	Total
	1.179	0.000	-1.104	1.615
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.962	0.000	2.792
y	0.000	-33.843	0.000
z	2.792	0.000	-34.955

Traceless
	x	y	z
x	2.438	0.000	2.792
y	0.000	-0.385	0.000
z	2.792	0.000	-2.052

Polar
3z²-r²	-4.105
x²-y²	1.882
xy	0.000
xz	2.792
yz	0.000

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

	x	y	z
x	8.533	0.000	0.103
y	0.000	8.326	0.000
z	0.103	0.000	7.982

<r²> (average value of r²) Å²

<r²>	126.559
(<r²>)^1/2	11.250

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)