CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-272.979614
Energy at 298.15K	-272.993185
HF Energy	-272.979614
Nuclear repulsion energy	264.768097

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3755	24.96
2	A	3158	3021	16.06
3	A	3140	3003	25.10
4	A	3131	2995	35.40
5	A	3116	2980	96.70
6	A	3113	2977	12.81
7	A	3109	2974	8.19
8	A	3047	2914	53.20
9	A	3044	2911	16.63
10	A	3040	2908	18.35
11	A	3039	2907	15.62
12	A	2968	2839	49.88
13	A	1528	1461	3.98
14	A	1513	1447	6.60
15	A	1507	1442	17.35
16	A	1500	1435	7.71
17	A	1495	1430	4.73
18	A	1493	1428	1.20
19	A	1441	1378	8.10
20	A	1424	1362	6.46
21	A	1420	1358	15.57
22	A	1407	1345	9.44
23	A	1377	1317	6.13
24	A	1351	1292	19.21
25	A	1348	1290	0.92
26	A	1289	1233	28.25
27	A	1202	1150	8.58
28	A	1190	1138	15.16
29	A	1168	1117	8.57
30	A	1119	1071	80.17
31	A	1095	1047	6.23
32	A	1005	961	4.71
33	A	976	933	6.97
34	A	964	922	9.33
35	A	938	897	2.64
36	A	907	868	5.41
37	A	800	765	2.15
38	A	538	514	3.94
39	A	471	451	8.82
40	A	423	405	1.08
41	A	377	361	0.56
42	A	377	361	8.12
43	A	301	288	51.46
44	A	287	275	58.89
45	A	243	232	0.30
46	A	233	223	0.65
47	A	209	200	0.32
48	A	83	79	1.41

Unscaled Zero Point Vibrational Energy (zpe) 36414.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34830.2 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 wB97X-D/6-311G**

A	B	C
0.14647	0.10013	0.06476

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.572	-1.150	0.075
H2	-2.545	-1.091	-0.419
H3	-1.099	-2.094	-0.194
H4	-1.746	-1.152	1.157
C5	1.645	1.060	-0.045
H6	1.303	2.011	0.369
H7	2.644	0.870	0.361
H8	1.733	1.156	-1.131
O9	1.250	-1.321	-0.147
H10	2.111	-1.427	0.258
C11	0.702	-0.084	0.306
H12	0.578	-0.122	1.401
C13	-0.691	0.038	-0.321
H14	-0.543	0.010	-1.408
C15	-1.375	1.357	0.045
H16	-1.450	1.469	1.132
H17	-0.846	2.227	-0.350
H18	-2.391	1.382	-0.358

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0936	1.0895	1.0961	3.9047	4.2829	4.6830	4.2061	2.8352	3.6980	2.5215	2.7269	1.5304	2.1454	2.5148	2.8274	3.4797	2.6962
H2	1.0936		1.7743	1.7682	4.7256	5.0059	5.6021	4.8850	3.8120	4.7178	3.4766	3.7428	2.1732	2.4903	2.7531	3.1883	3.7288	2.4790
H3	1.0895	1.7743		1.7697	4.1835	4.7895	4.8062	4.4114	2.4732	3.3099	2.7446	3.0406	2.1741	2.4920	3.4703	3.8184	4.3309	3.7120
H4	1.0961	1.7682	1.7697		4.2237	4.4637	4.8982	4.7608	3.2718	3.9707	2.8029	2.5536	2.1708	3.0622	2.7692	2.6381	3.8074	3.0218
C5	3.9047	4.7256	4.1835	4.2237		1.0919	1.0947	1.0935	2.4160	2.5486	1.5242	2.1518	2.5653	2.7835	3.0364	3.3367	2.7673	4.0610
H6	4.2829	5.0059	4.7895	4.4637	1.0919		1.7605	1.7790	3.3721	3.5335	2.1807	2.4785	2.8893	3.2510	2.7763	2.9080	2.2763	3.8173
H7	4.6830	5.6021	4.8062	4.8982	1.0947	1.7605		1.7713	2.6458	2.3599	2.1643	2.5169	3.5043	3.7448	4.0609	4.2087	3.8109	5.1116
H8	4.2061	4.8850	4.4114	4.7608	1.0935	1.7790	1.7713		2.7088	2.9569	2.1605	3.0629	2.7899	2.5632	3.3294	3.9181	2.8993	4.2019
O9	2.8352	3.8120	2.4732	3.2718	2.4160	3.3721	2.6458	2.7088		0.9577	1.4267	2.0703	2.3757	2.5644	3.7550	4.0879	4.1253	4.5394
H10	3.6980	4.7178	3.3099	3.9707	2.5486	3.5335	2.3599	2.9569	0.9577		1.9475	2.3160	3.2149	3.4475	4.4670	4.6731	4.7395	5.3424
C11	2.5215	3.4766	2.7446	2.8029	1.5242	2.1807	2.1643	2.1605	1.4267	1.9475		1.1026	1.5328	2.1208	2.5417	2.7795	2.8576	3.4867
H12	2.7269	3.7428	3.0406	2.5536	2.1518	2.4785	2.5169	3.0629	2.0703	2.3160	1.1026		2.1454	3.0277	2.8005	2.5916	3.2574	3.7645
C13	1.5304	2.1732	2.1741	2.1708	2.5653	2.8893	3.5043	2.7899	2.3757	3.2149	1.5328	2.1454		1.0975	1.5305	2.1766	2.1945	2.1674
H14	2.1454	2.4903	2.4920	3.0622	2.7835	3.2510	3.7448	2.5632	2.5644	3.4475	2.1208	3.0277	1.0975		2.1489	3.0669	2.4746	2.5297
C15	2.5148	2.7531	3.4703	2.7692	3.0364	2.7763	4.0609	3.3294	3.7550	4.4670	2.5417	2.8005	1.5305	2.1489		1.0958	1.0921	1.0929
H16	2.8274	3.1883	3.8184	2.6381	3.3367	2.9080	4.2087	3.9181	4.0879	4.6731	2.7795	2.5916	2.1766	3.0669	1.0958		1.7709	1.7649
H17	3.4797	3.7288	4.3309	3.8074	2.7673	2.2763	3.8109	2.8993	4.1253	4.7395	2.8576	3.2574	2.1945	2.4746	1.0921	1.7709		1.7610
H18	2.6962	2.4790	3.7120	3.0218	4.0610	3.8173	5.1116	4.2019	4.5394	5.3424	3.4867	3.7645	2.1674	2.5297	1.0929	1.7649	1.7610

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.805	C1	C13	H14	108.324
C1	C13	C15	110.489	H2	C1	H3	108.733
H2	C1	H4	107.705	H2	C1	C13	110.729
H3	C1	H4	108.138	H3	C1	C13	111.045
H4	C1	C13	110.386	C5	C11	O9	109.869
C5	C11	H12	108.943	C5	C11	C13	114.100
H6	C5	H7	107.247	H6	C5	H8	108.986
H6	C5	C11	111.871	H7	C5	H8	108.082
H7	C5	C11	110.381	H8	C5	C11	110.154
O9	C11	H12	109.206	O9	C11	C13	106.736
H10	O9	C11	107.901	C11	C13	H14	106.300
C11	C13	C15	112.145	H12	C11	C13	107.876
C13	C15	H16	110.856	C13	C15	H17	112.529
C13	C15	H18	110.299	H14	C13	C15	108.595
H16	C15	H17	108.075	H16	C15	H18	107.478
H17	C15	H18	107.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	H	0.111
3	H	0.139
4	H	0.101
5	C	-0.304
6	H	0.118
7	H	0.102
8	H	0.123
9	O	-0.401
10	H	0.240
11	C	0.028
12	H	0.102
13	C	-0.230
14	H	0.129
15	C	-0.313
16	H	0.111
17	H	0.120
18	H	0.121

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

	x	y	z	Total
	0.850	0.904	0.859	1.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.438	-0.973	2.079
y	-0.973	-41.840	-1.304
z	2.079	-1.304	-39.900

Traceless
	x	y	z
x	4.431	-0.973	2.079
y	-0.973	-3.671	-1.304
z	2.079	-1.304	-0.761

Polar
3z²-r²	-1.521
x²-y²	5.401
xy	-0.973
xz	2.079
yz	-1.304

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

	x	y	z
x	10.095	0.120	0.100
y	0.120	9.359	-0.012
z	0.100	-0.012	8.275

<r²> (average value of r²) Å²

<r²>	194.686
(<r²>)^1/2	13.953

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: wB97X-D/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 (2-Butanol, 3-methyl-)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)