CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-51.376519
Energy at 298.15K	-51.389800
Nuclear repulsion energy	149.770527

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3572	3.02
2	A	3150	3050	33.43
3	A	3131	3032	59.49
4	A	3117	3018	73.06
5	A	3109	3011	179.47
6	A	3105	3007	32.51
7	A	3096	2999	12.18
8	A	3043	2947	33.99
9	A	3029	2933	21.98
10	A	3025	2929	66.41
11	A	3022	2926	30.24
12	A	2993	2898	51.54
13	A	1531	1483	11.75
14	A	1520	1472	5.63
15	A	1510	1463	15.39
16	A	1505	1457	8.18
17	A	1502	1454	1.30
18	A	1499	1452	7.16
19	A	1434	1388	12.13
20	A	1424	1379	20.78
21	A	1415	1370	7.23
22	A	1408	1364	0.92
23	A	1354	1311	5.05
24	A	1338	1295	4.31
25	A	1328	1286	6.22
26	A	1260	1220	18.33
27	A	1198	1161	7.22
28	A	1176	1139	9.31
29	A	1139	1103	5.17
30	A	1084	1050	71.76
31	A	1065	1032	29.61
32	A	995	964	10.61
33	A	971	941	2.19
34	A	940	910	2.37
35	A	940	910	17.56
36	A	873	846	21.37
37	A	781	756	1.72
38	A	510	494	3.34
39	A	447	433	10.05
40	A	402	389	0.92
41	A	359	347	1.70
42	A	352	341	5.35
43	A	281	272	100.98
44	A	274	265	58.97
45	A	234	226	1.27
46	A	218	211	0.29
47	A	204	198	0.56
48	A	78	76	2.52

Unscaled Zero Point Vibrational Energy (zpe) 36026.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 34888.1 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 B3LYP/CEP-31G

A	B	C
0.14062	0.09641	0.06226

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.588	-1.180	0.070
H2	-2.566	-1.137	-0.441
H3	-1.093	-2.128	-0.189
H4	-1.777	-1.174	1.161
C5	1.668	1.087	-0.044
H6	1.323	2.049	0.371
H7	2.680	0.896	0.360
H8	1.748	1.184	-1.141
O9	1.269	-1.360	-0.157
H10	2.173	-1.488	0.211
C11	0.702	-0.071	0.322
H12	0.580	-0.123	1.424
C13	-0.703	0.034	-0.338
H14	-0.545	0.006	-1.432
C15	-1.411	1.370	0.041
H16	-1.501	1.474	1.139
H17	-0.877	2.255	-0.345
H18	-2.432	1.387	-0.378

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1048	1.1000	1.1070	3.9692	4.3580	4.7550	4.2644	2.8721	3.7767	2.5572	2.7665	1.5571	2.1797	2.5562	2.8627	3.5324	2.7396
H2	1.1048		1.7933	1.7864	4.7994	5.0930	5.6833	4.9488	3.8527	4.7973	3.5218	3.7962	2.2037	2.5247	2.8022	3.2329	3.7908	2.5287
H3	1.1000	1.7933		1.7882	4.2401	4.8577	4.8662	4.4663	2.4841	3.3524	2.7775	3.0697	2.2020	2.5295	3.5195	3.8604	4.3909	3.7663
H4	1.1070	1.7864	1.7882		4.2936	4.5414	4.9792	4.8257	3.3246	4.0753	2.8406	2.5947	2.2046	3.1040	2.8038	2.6629	3.8522	3.0594
C5	3.9692	4.7994	4.2401	4.2936		1.1038	1.1063	1.1040	2.4820	2.6365	1.5515	2.1917	2.6105	2.8272	3.0933	3.4048	2.8165	4.1251
H6	4.3580	5.0930	4.8577	4.5414	1.1038		1.7810	1.7935	3.4508	3.6418	2.2096	2.5252	2.9437	3.3042	2.8362	2.9820	2.3226	3.8860
H7	4.7550	5.6833	4.8662	4.9792	1.1063	1.7810		1.7906	2.7109	2.4420	2.2017	2.5650	3.5597	3.7955	4.1306	4.2917	3.8725	5.1887
H8	4.2644	4.9488	4.4663	4.8257	1.1040	1.7935	1.7906		2.7700	3.0251	2.1929	3.1070	2.8237	2.5944	3.3778	3.9796	2.9443	4.2541
O9	2.8721	3.8527	2.4841	3.3246	2.4820	3.4508	2.7109	2.7700		0.9845	1.4879	2.1235	2.4220	2.6046	3.8311	4.1699	4.2087	4.6154
H10	3.7767	4.7973	3.3524	4.0753	2.6365	3.6418	2.4420	3.0251	0.9845		2.0459	2.4242	3.3000	3.5102	4.5875	4.8100	4.8606	5.4616
C11	2.5572	3.5218	2.7775	2.8406	1.5515	2.2096	2.2017	2.1929	1.4879	2.0459		1.1106	1.5555	2.1536	2.5729	2.8121	2.8894	3.5273
H12	2.7665	3.7962	3.0697	2.5947	2.1917	2.5252	2.5650	3.1070	2.1235	2.4242	1.1106		2.1851	3.0730	2.8470	2.6382	3.3026	3.8215
C13	1.5571	2.2037	2.2020	2.2046	2.6105	2.9437	3.5597	2.8237	2.4220	3.3000	1.5555	2.1851		1.1064	1.5585	2.2116	2.2277	2.1965
H14	2.1797	2.5247	2.5295	3.1040	2.8272	3.3042	3.7955	2.5944	2.6046	3.5102	2.1536	3.0730	1.1064		2.1867	3.1116	2.5202	2.5656
C15	2.5562	2.8022	3.5195	2.8038	3.0933	2.8362	4.1306	3.3778	3.8311	4.5875	2.5729	2.8470	1.5585	2.1867		1.1067	1.1036	1.1042
H16	2.8627	3.2329	3.8604	2.6629	3.4048	2.9820	4.2917	3.9796	4.1699	4.8100	2.8121	2.6382	2.2116	3.1116	1.1067		1.7896	1.7826
H17	3.5324	3.7908	4.3909	3.8522	2.8165	2.3226	3.8725	2.9443	4.2087	4.8606	2.8894	3.3026	2.2277	2.5202	1.1036	1.7896		1.7815
H18	2.7396	2.5287	3.7663	3.0594	4.1251	3.8860	5.1887	4.2541	4.6154	5.4616	3.5273	3.8215	2.1965	2.5656	1.1042	1.7826	1.7815

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	110.482	C1	C13	H14	108.661
C1	C13	C15	110.259	H2	C1	H3	108.849
H2	C1	H4	107.735	H2	C1	C13	110.609
H3	C1	H4	108.243	H3	C1	C13	110.757
H4	C1	C13	110.556	C5	C11	O9	109.477
C5	C11	H12	109.722	C5	C11	C13	114.323
H6	C5	H7	107.383	H6	C5	H8	108.651
H6	C5	C11	111.521	H7	C5	H8	108.218
H7	C5	C11	110.756	H8	C5	C11	110.198
O9	C11	H12	108.734	O9	C11	C13	105.446
H10	O9	C11	110.009	C11	C13	H14	106.798
C11	C13	C15	111.432	H12	C11	C13	108.946
C13	C15	H16	111.016	C13	C15	H17	112.484
C13	C15	H18	109.985	H14	C13	C15	109.100
H16	C15	H17	108.120	H16	C15	H18	107.462
H17	C15	H18	107.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.493
2	H	0.152
3	H	0.197
4	H	0.111
5	C	-0.434
6	H	0.140
7	H	0.149
8	H	0.154
9	O	-0.462
10	H	0.313
11	C	-0.108
12	H	0.133
13	C	0.088
14	H	0.135
15	C	-0.519
16	H	0.131
17	H	0.155
18	H	0.158

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

	x	y	z	Total
	0.857	1.422	1.040	1.959
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.621	-0.526	2.214
y	-0.526	-42.338	-1.488
z	2.214	-1.488	-39.258

Traceless
	x	y	z
x	5.177	-0.526	2.214
y	-0.526	-4.899	-1.488
z	2.214	-1.488	-0.278

Polar
3z²-r²	-0.556
x²-y²	6.717
xy	-0.526
xz	2.214
yz	-1.488

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

	x	y	z
x	9.441	-0.003	0.044
y	-0.003	8.792	0.087
z	0.044	0.087	7.235

<r²> (average value of r²) Å²

<r²>	168.252
(<r²>)^1/2	12.971

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

using model chemistry: B3LYP/CEP-31G

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: B3LYP/CEP-31G

States and conformations

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