CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-272.987821
Energy at 298.15K	-273.001207
Nuclear repulsion energy	264.900283

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3704	20.13
2	A	3135	3015	14.88
3	A	3123	3003	22.49
4	A	3113	2994	32.25
5	A	3098	2979	82.54
6	A	3095	2976	9.69
7	A	3091	2973	7.08
8	A	3033	2916	28.09
9	A	3031	2914	41.39
10	A	3027	2911	20.84
11	A	3016	2900	9.57
12	A	2948	2834	42.70
13	A	1513	1455	7.19
14	A	1500	1443	3.49
15	A	1493	1436	12.56
16	A	1488	1431	4.54
17	A	1482	1425	3.91
18	A	1481	1424	3.82
19	A	1421	1366	9.96
20	A	1407	1353	6.33
21	A	1400	1346	14.57
22	A	1393	1339	3.97
23	A	1367	1315	5.18
24	A	1340	1289	0.85
25	A	1330	1279	14.54
26	A	1268	1219	24.67
27	A	1192	1146	5.06
28	A	1178	1133	12.94
29	A	1151	1106	6.81
30	A	1097	1055	87.96
31	A	1078	1037	4.58
32	A	988	950	4.31
33	A	967	930	4.08
34	A	950	913	12.70
35	A	928	893	0.85
36	A	898	863	8.16
37	A	788	757	1.74
38	A	524	504	3.26
39	A	461	443	8.51
40	A	411	395	1.07
41	A	364	350	1.58
42	A	359	345	2.97
43	A	284	273	3.06
44	A	252	242	93.82
45	A	236	227	4.91
46	A	221	213	0.30
47	A	208	200	0.47
48	A	80	77	1.76

Unscaled Zero Point Vibrational Energy (zpe) 36029.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 34645.7 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 B3PW91/cc-pVTZ

A	B	C
0.14702	0.10000	0.06475

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.567	-1.146	0.069
H2	-2.536	-1.089	-0.432
H3	-1.097	-2.091	-0.197
H4	-1.753	-1.152	1.147
C5	1.644	1.057	-0.051
H6	1.305	2.010	0.354
H7	2.640	0.867	0.358
H8	1.736	1.149	-1.136
O9	1.241	-1.325	-0.136
H10	2.119	-1.421	0.239
C11	0.701	-0.082	0.307
H12	0.573	-0.107	1.401
C13	-0.689	0.040	-0.321
H14	-0.540	0.017	-1.407
C15	-1.371	1.354	0.049
H16	-1.456	1.461	1.135
H17	-0.839	2.226	-0.333
H18	-2.383	1.383	-0.360

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0920	1.0886	1.0943	3.8956	4.2771	4.6730	4.1990	2.8214	3.7008	2.5168	2.7273	1.5266	2.1406	2.5080	2.8190	3.4729	2.6916
H2	1.0920		1.7696	1.7638	4.7137	4.9978	5.5895	4.8743	3.7960	4.7153	3.4698	3.7409	2.1681	2.4810	2.7493	3.1819	3.7254	2.4779
H3	1.0886	1.7696		1.7661	4.1758	4.7847	4.7980	4.4051	2.4607	3.3139	2.7427	3.0461	2.1734	2.4928	3.4650	3.8108	4.3266	3.7081
H4	1.0943	1.7638	1.7661		4.2247	4.4695	4.8984	4.7622	3.2616	3.9862	2.8054	2.5625	2.1694	3.0587	2.7624	2.6298	3.7993	3.0156
C5	3.8956	4.7137	4.1758	4.2247		1.0905	1.0935	1.0922	2.4167	2.5393	1.5209	2.1472	2.5584	2.7728	3.0311	3.3438	2.7584	4.0513
H6	4.2771	4.9978	4.7847	4.4695	1.0905		1.7577	1.7744	3.3717	3.5285	2.1782	2.4730	2.8830	3.2376	2.7721	2.9215	2.2615	3.8081
H7	4.6730	5.5895	4.7980	4.8984	1.0935	1.7577		1.7680	2.6469	2.3495	2.1594	2.5118	3.4962	3.7351	4.0523	4.2115	3.7980	5.0998
H8	4.1990	4.8743	4.4051	4.7622	1.0922	1.7744	1.7680		2.7138	2.9394	2.1608	3.0606	2.7884	2.5573	3.3322	3.9303	2.9043	4.1980
O9	2.8214	3.7960	2.4607	3.2616	2.4167	3.3717	2.6469	2.7138		0.9599	1.4259	2.0715	2.3708	2.5664	3.7464	4.0808	4.1196	4.5292
H10	3.7008	4.7153	3.3139	3.9862	2.5393	3.5285	2.3495	2.9394	0.9599		1.9518	2.3380	3.2144	3.4420	4.4633	4.6792	4.7303	5.3375
C11	2.5168	3.4698	2.7427	2.8054	1.5209	2.1782	2.1594	2.1608	1.4259	1.9518		1.1018	1.5296	2.1184	2.5342	2.7785	2.8471	3.4784
H12	2.7273	3.7409	3.0461	2.5625	2.1472	2.4730	2.5118	3.0606	2.0715	2.3380	1.1018		2.1400	3.0233	2.7831	2.5791	3.2322	3.7500
C13	1.5266	2.1681	2.1734	2.1694	2.5584	2.8830	3.4962	2.7884	2.3708	3.2144	1.5296	2.1400		1.0965	1.5262	2.1741	2.1908	2.1620
H14	2.1406	2.4810	2.4928	3.0587	2.7728	3.2376	3.7351	2.5573	2.5664	3.4420	2.1184	3.0233	1.0965		2.1448	3.0637	2.4743	2.5214
C15	2.5080	2.7493	3.4650	2.7624	3.0311	2.7721	4.0523	3.3322	3.7464	4.4633	2.5342	2.7831	1.5262	2.1448		1.0941	1.0906	1.0916
H16	2.8190	3.1819	3.8108	2.6298	3.3438	2.9215	4.2115	3.9303	4.0808	4.6792	2.7785	2.5791	2.1741	3.0637	1.0941		1.7668	1.7604
H17	3.4729	3.7254	4.3266	3.7993	2.7584	2.2615	3.7980	2.9043	4.1196	4.7303	2.8471	3.2322	2.1908	2.4743	1.0906	1.7668		1.7591
H18	2.6916	2.4779	3.7081	3.0156	4.0513	3.8081	5.0998	4.1980	4.5292	5.3375	3.4784	3.7500	2.1620	2.5214	1.0916	1.7604	1.7591

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	110.872	C1	C13	H14	108.271
C1	C13	C15	110.481	H2	C1	H3	108.485
H2	C1	H4	107.559	H2	C1	C13	110.687
H3	C1	H4	108.007	H3	C1	C13	111.316
H4	C1	C13	110.657	C5	C11	O9	110.147
C5	C11	H12	108.854	C5	C11	C13	113.994
H6	C5	H7	107.175	H6	C5	H8	108.771
H6	C5	C11	111.984	H7	C5	H8	107.979
H7	C5	C11	110.298	H8	C5	C11	110.492
O9	C11	H12	109.404	O9	C11	C13	106.623
H10	O9	C11	108.204	C11	C13	H14	106.369
C11	C13	C15	112.052	H12	C11	C13	107.715
C13	C15	H16	111.064	C13	C15	H17	112.626
C13	C15	H18	110.254	H14	C13	C15	108.616
H16	C15	H17	107.942	H16	C15	H18	107.302
H17	C15	H18	107.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.285
2	H	0.085
3	H	0.106
4	H	0.076
5	C	-0.279
6	H	0.086
7	H	0.076
8	H	0.096
9	O	-0.336
10	H	0.187
11	C	0.117
12	H	0.054
13	C	-0.040
14	H	0.081
15	C	-0.296
16	H	0.084
17	H	0.093
18	H	0.094

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

	x	y	z	Total
	0.797	0.935	0.744	1.436
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.460	-0.815	1.905
y	-0.815	-41.866	-1.129
z	1.905	-1.129	-39.752

Traceless
	x	y	z
x	4.349	-0.815	1.905
y	-0.815	-3.760	-1.129
z	1.905	-1.129	-0.590

Polar
3z²-r²	-1.179
x²-y²	5.406
xy	-0.815
xz	1.905
yz	-1.129

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	194.639
(<r²>)^1/2	13.951

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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