CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.298296
Energy at 298.15K	-271.312131
HF Energy	-271.298296
Nuclear repulsion energy	265.503287

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4181	3790	47.25
2	A	3258	2953	26.38
3	A	3245	2942	37.01
4	A	3229	2926	56.15
5	A	3215	2914	128.45
6	A	3209	2908	18.33
7	A	3200	2901	13.11
8	A	3159	2863	41.34
9	A	3157	2861	62.91
10	A	3149	2855	19.64
11	A	3147	2853	7.34
12	A	3105	2815	37.17
13	A	1638	1485	6.72
14	A	1623	1472	2.66
15	A	1619	1468	8.28
16	A	1614	1463	4.11
17	A	1608	1457	3.17
18	A	1606	1456	2.96
19	A	1553	1408	9.49
20	A	1544	1400	4.83
21	A	1539	1395	8.42
22	A	1528	1385	3.01
23	A	1497	1357	7.36
24	A	1464	1327	1.36
25	A	1451	1315	19.47
26	A	1371	1243	39.41
27	A	1289	1168	4.53
28	A	1275	1156	33.55
29	A	1247	1130	15.43
30	A	1191	1080	73.03
31	A	1148	1040	8.36
32	A	1070	970	2.40
33	A	1037	940	3.02
34	A	1026	930	14.83
35	A	1004	910	1.06
36	A	950	861	5.54
37	A	837	759	1.90
38	A	563	510	3.65
39	A	493	447	9.24
40	A	442	401	1.21
41	A	395	358	4.23
42	A	389	353	2.31
43	A	305	277	3.72
44	A	285	259	112.53
45	A	250	227	4.15
46	A	242	219	0.04
47	A	219	198	0.40
48	A	84	76	1.58

Unscaled Zero Point Vibrational Energy (zpe) 38325.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34737.8 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 HF/Def2TZVPP

A	B	C
0.14800	0.09971	0.06475

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.580	-1.149	0.066
H2	-2.549	-1.073	-0.414
H3	-1.132	-2.087	-0.221
H4	-1.748	-1.170	1.139
C5	1.658	1.051	-0.052
H6	1.333	1.994	0.362
H7	2.647	0.850	0.347
H8	1.747	1.152	-1.127
O9	1.263	-1.306	-0.134
H10	2.111	-1.425	0.248
C11	0.705	-0.081	0.302
H12	0.597	-0.123	1.384
C13	-0.695	0.039	-0.319
H14	-0.557	0.020	-1.397
C15	-1.390	1.350	0.053
H16	-1.466	1.460	1.131
H17	-0.877	2.218	-0.336
H18	-2.398	1.368	-0.344

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0838	1.0784	1.0860	3.9162	4.2951	4.6842	4.2171	2.8537	3.7057	2.5329	2.7437	1.5303	2.1332	2.5057	2.8198	3.4628	2.6775
H2	1.0838		1.7526	1.7494	4.7263	5.0072	5.5922	4.8898	3.8285	4.7196	3.4758	3.7455	2.1637	2.4748	2.7256	3.1580	3.6921	2.4461
H3	1.0784	1.7526		1.7516	4.2026	4.8034	4.8202	4.4274	2.5206	3.3433	2.7701	3.0699	2.1725	2.4803	3.4573	3.8102	4.3143	3.6811
H4	1.0860	1.7494	1.7516		4.2374	4.4844	4.9020	4.7690	3.2717	3.9692	2.8117	2.5801	2.1672	3.0436	2.7672	2.6453	3.7966	3.0102
C5	3.9162	4.7263	4.2026	4.2374		1.0804	1.0853	1.0834	2.3912	2.5349	1.5214	2.1371	2.5751	2.7894	3.0648	3.3650	2.8053	4.0786
H6	4.2951	5.0072	4.8034	4.4844	1.0804		1.7429	1.7603	3.3380	3.5088	2.1688	2.4635	2.8978	3.2503	2.8150	2.9506	2.3277	3.8478
H7	4.6842	5.5922	4.8202	4.9020	1.0853	1.7429		1.7533	2.6071	2.3397	2.1544	2.4954	3.5028	3.7417	4.0789	4.2309	3.8415	5.1182
H8	4.2171	4.8898	4.4274	4.7690	1.0834	1.7603	1.7533		2.6945	2.9432	2.1557	3.0421	2.8024	2.5817	3.3578	3.9387	2.9410	4.2236
O9	2.8537	3.8285	2.5206	3.2717	2.3912	3.3380	2.6071	2.6945		0.9381	1.4149	2.0369	2.3817	2.5814	3.7583	4.0855	4.1276	4.5375
H10	3.7057	4.7196	3.3433	3.9692	2.5349	3.5088	2.3397	2.9432	0.9381		1.9462	2.2981	3.2149	3.4515	4.4718	4.6792	4.7479	5.3365
C11	2.5329	3.4758	2.7701	2.8117	1.5214	2.1688	2.1544	2.1557	1.4149	1.9462		1.0887	1.5356	2.1186	2.5490	2.7876	2.8624	3.4843
H12	2.7437	3.7455	3.0699	2.5801	2.1371	2.4635	2.4954	3.0421	2.0369	2.2981	1.0887		2.1436	3.0145	2.8087	2.6119	3.2573	3.7650
C13	1.5303	2.1637	2.1725	2.1672	2.5751	2.8978	3.5028	2.8024	2.3817	3.2149	1.5356	2.1436		1.0867	1.5301	2.1715	2.1872	2.1603
H14	2.1332	2.4748	2.4803	3.0436	2.7894	3.2503	3.7417	2.5817	2.5814	3.4515	2.1186	3.0145	1.0867		2.1366	3.0475	2.4621	2.5123
C15	2.5057	2.7256	3.4573	2.7672	3.0648	2.8150	4.0789	3.3578	3.7583	4.4718	2.5490	2.8087	1.5301	2.1366		1.0858	1.0811	1.0830
H16	2.8198	3.1580	3.8102	2.6453	3.3650	2.9506	4.2309	3.9387	4.0855	4.6792	2.7876	2.6119	2.1715	3.0475	1.0858		1.7525	1.7471
H17	3.4628	3.6921	4.3143	3.7966	2.8053	2.3277	3.8415	2.9410	4.1276	4.7479	2.8624	3.2573	2.1872	2.4621	1.0811	1.7525		1.7425
H18	2.6775	2.4461	3.6811	3.0102	4.0786	3.8478	5.1182	4.2236	4.5375	5.3365	3.4843	3.7650	2.1603	2.5123	1.0830	1.7471	1.7425

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	111.414	C1	C13	H14	108.001
C1	C13	C15	109.918	H2	C1	H3	108.303
H2	C1	H4	107.458	H2	C1	C13	110.570
H3	C1	H4	108.051	H3	C1	C13	111.603
H4	C1	C13	110.713	C5	C11	O9	108.991
C5	C11	H12	108.790	C5	C11	C13	114.783
H6	C5	H7	107.179	H6	C5	H8	108.881
H6	C5	C11	111.815	H7	C5	H8	107.890
H7	C5	C11	110.362	H8	C5	C11	110.573
O9	C11	H12	108.186	O9	C11	C13	107.578
H10	O9	C11	109.950	C11	C13	H14	106.531
C11	C13	C15	112.499	H12	C11	C13	108.330
C13	C15	H16	111.083	C13	C15	H17	112.644
C13	C15	H18	110.352	H14	C13	C15	108.276
H16	C15	H17	107.955	H16	C15	H18	107.328
H17	C15	H18	107.253

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	H	0.054
3	H	0.088
4	H	0.040
5	C	-0.214
6	H	0.052
7	H	0.043
8	H	0.063
9	O	-0.423
10	H	0.188
11	C	0.244
12	H	0.016
13	C	0.120
14	H	0.001
15	C	-0.233
16	H	0.051
17	H	0.061
18	H	0.064

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

	x	y	z	Total
	0.793	0.993	0.858	1.534
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.884	-0.828	2.089
y	-0.828	-42.297	-1.328
z	2.089	-1.328	-39.949

Traceless
	x	y	z
x	4.239	-0.828	2.089
y	-0.828	-3.881	-1.328
z	2.089	-1.328	-0.358

Polar
3z²-r²	-0.717
x²-y²	5.413
xy	-0.828
xz	2.089
yz	-1.328

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

	x	y	z
x	10.018	0.100	0.037
y	0.100	9.415	-0.006
z	0.037	-0.006	8.242

<r²> (average value of r²) Å²

<r²>	194.681
(<r²>)^1/2	13.953

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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