CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-272.842571
Energy at 298.15K	-272.855968
Nuclear repulsion energy	264.971847

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3677	21.00
2	A	3165	3042	12.64
3	A	3155	3033	19.55
4	A	3142	3020	29.71
5	A	3127	3005	80.27
6	A	3125	3004	7.00
7	A	3122	3001	5.30
8	A	3048	2930	9.02
9	A	3046	2928	54.59
10	A	3044	2926	21.02
11	A	3035	2917	15.73
12	A	2953	2839	55.17
13	A	1495	1437	4.60
14	A	1479	1422	3.54
15	A	1466	1409	8.70
16	A	1461	1404	10.27
17	A	1454	1397	4.82
18	A	1451	1395	2.30
19	A	1411	1356	10.25
20	A	1393	1339	3.93
21	A	1386	1332	6.83
22	A	1374	1321	9.24
23	A	1350	1297	5.79
24	A	1328	1276	0.54
25	A	1317	1266	20.55
26	A	1259	1210	24.26
27	A	1187	1141	10.63
28	A	1178	1132	11.28
29	A	1149	1104	3.93
30	A	1112	1069	71.39
31	A	1089	1047	21.24
32	A	976	939	4.87
33	A	965	927	0.41
34	A	957	920	12.38
35	A	915	880	0.52
36	A	906	871	6.61
37	A	790	760	1.57
38	A	520	499	3.70
39	A	459	441	8.06
40	A	404	389	2.06
41	A	385	370	0.58
42	A	354	341	4.53
43	A	293	282	12.85
44	A	269	258	86.87
45	A	230	221	0.60
46	A	225	216	0.11
47	A	210	202	0.37
48	A	78	75	1.43

Unscaled Zero Point Vibrational Energy (zpe) 36030.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34632.4 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 B1B95/cc-pVDZ

A	B	C
0.14692	0.10052	0.06502

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.564	-1.143	0.070
H2	-2.538	-1.093	-0.437
H3	-1.081	-2.091	-0.191
H4	-1.754	-1.145	1.156
C5	1.644	1.051	-0.050
H6	1.299	2.015	0.346
H7	2.644	0.864	0.372
H8	1.747	1.132	-1.142
O9	1.229	-1.324	-0.142
H10	2.098	-1.432	0.260
C11	0.700	-0.085	0.309
H12	0.569	-0.107	1.411
C13	-0.688	0.042	-0.319
H14	-0.534	0.014	-1.412
C15	-1.363	1.358	0.047
H16	-1.452	1.467	1.140
H17	-0.819	2.232	-0.336
H18	-2.380	1.396	-0.368

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0993	1.0959	1.1019	3.8879	4.2712	4.6717	4.1962	2.8067	3.6787	2.5103	2.7237	1.5243	2.1442	2.5089	2.8225	3.4797	2.7025
H2	1.0993		1.7833	1.7760	4.7156	4.9997	5.5981	4.8799	3.7853	4.7008	3.4726	3.7470	2.1743	2.4892	2.7612	3.1971	3.7449	2.4954
H3	1.0959	1.7833		1.7777	4.1609	4.7760	4.7877	4.3921	2.4339	3.2779	2.7285	3.0366	2.1729	2.4948	3.4688	3.8166	4.3334	3.7257
H4	1.1019	1.7760	1.7777		4.2213	4.4679	4.8981	4.7666	3.2576	3.9653	2.8040	2.5566	2.1729	3.0703	2.7656	2.6295	3.8084	3.0285
C5	3.8879	4.7156	4.1609	4.2213		1.0981	1.1009	1.0998	2.4125	2.5424	1.5196	2.1521	2.5546	2.7698	3.0245	3.3423	2.7467	4.0517
H6	4.2712	4.9997	4.7760	4.4679	1.0981		1.7702	1.7868	3.3754	3.5393	2.1841	2.4846	2.8776	3.2328	2.7582	2.9148	2.2354	3.7985
H7	4.6717	5.5981	4.7877	4.8981	1.1009	1.7702		1.7794	2.6563	2.3625	2.1641	2.5161	3.5003	3.7418	4.0504	4.2101	3.7898	5.1061
H8	4.1962	4.8799	4.3921	4.7666	1.0998	1.7868	1.7794		2.7021	2.9430	2.1638	3.0728	2.7916	2.5544	3.3374	3.9432	2.9060	4.2077
O9	2.8067	3.7853	2.4339	3.2576	2.4125	3.3754	2.6563	2.7021		0.9642	1.4206	2.0807	2.3602	2.5514	3.7347	4.0764	4.1082	4.5250
H10	3.6787	4.7008	3.2779	3.9653	2.5424	3.5393	2.3625	2.9430	0.9642		1.9419	2.3280	3.2046	3.4372	4.4509	4.6666	4.7211	5.3338
C11	2.5103	3.4726	2.7285	2.8040	1.5196	2.1841	2.1641	2.1638	1.4206	1.9419		1.1105	1.5285	2.1197	2.5315	2.7801	2.8447	3.4843
H12	2.7237	3.7470	3.0366	2.5566	2.1521	2.4846	2.5161	3.0728	2.0807	2.3280	1.1105		2.1435	3.0333	2.7823	2.5754	3.2326	3.7579
C13	1.5243	2.1743	2.1729	2.1729	2.5546	2.8776	3.5003	2.7916	2.3602	3.2046	1.5285	2.1435		1.1042	1.5237	2.1775	2.1939	2.1680
H14	2.1442	2.4892	2.4948	3.0703	2.7698	3.2328	3.7418	2.5544	2.5514	3.4372	2.1197	3.0333	1.1042		2.1499	3.0765	2.4816	2.5318
C15	2.5089	2.7612	3.4688	2.7656	3.0245	2.7582	4.0504	3.3374	3.7347	4.4509	2.5315	2.7823	1.5237	2.1499		1.1020	1.0983	1.0990
H16	2.8225	3.1971	3.8166	2.6295	3.3423	2.9148	4.2101	3.9432	4.0764	4.6666	2.7801	2.5754	2.1775	3.0765	1.1020		1.7784	1.7723
H17	3.4797	3.7449	4.3334	3.8084	2.7467	2.2354	3.7898	2.9060	4.1082	4.7211	2.8447	3.2326	2.1939	2.4816	1.0983	1.7784		1.7713
H18	2.7025	2.4954	3.7257	3.0285	4.0517	3.7985	5.1061	4.2077	4.5250	5.3338	3.4843	3.7579	2.1680	2.5318	1.0990	1.7723	1.7713

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	110.632	C1	C13	H14	108.266
C1	C13	C15	110.798	H2	C1	H3	108.649
H2	C1	H4	107.577	H2	C1	C13	110.900
H3	C1	H4	107.965	H3	C1	C13	110.998
H4	C1	C13	110.632	C5	C11	O9	110.228
C5	C11	H12	108.827	C5	C11	C13	113.883
H6	C5	H7	107.226	H6	C5	H8	108.768
H6	C5	C11	112.100	H7	C5	H8	107.914
H7	C5	C11	110.327	H8	C5	C11	110.363
O9	C11	H12	109.985	O9	C11	C13	106.264
H10	O9	C11	107.485	C11	C13	H14	106.130
C11	C13	C15	112.076	H12	C11	C13	107.575
C13	C15	H16	111.034	C13	C15	H17	112.577
C13	C15	H18	110.461	H14	C13	C15	108.743
H16	C15	H17	107.852	H16	C15	H18	107.260
H17	C15	H18	107.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.011
2	H	0.020
3	H	0.039
4	H	0.017
5	C	0.002
6	H	0.030
7	H	0.015
8	H	0.035
9	O	-0.257
10	H	0.139
11	C	0.037
12	H	-0.007
13	C	-0.163
14	H	0.009
15	C	-0.004
16	H	0.024
17	H	0.028
18	H	0.027

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

	x	y	z	Total
	0.855	0.806	0.752	1.395
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.178	-1.019	1.867
y	-1.019	-41.334	-1.159
z	1.867	-1.159	-39.609

Traceless
	x	y	z
x	4.294	-1.019	1.867
y	-1.019	-3.441	-1.159
z	1.867	-1.159	-0.853

Polar
3z²-r²	-1.706
x²-y²	5.157
xy	-1.019
xz	1.867
yz	-1.159

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

	x	y	z
x	9.986	0.118	0.105
y	0.118	9.208	-0.015
z	0.105	-0.015	8.054

<r²> (average value of r²) Å²

<r²>	193.996
(<r²>)^1/2	13.928

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

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

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