CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.866141
Energy at 298.15K	-272.879623
Nuclear repulsion energy

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3881	3718	23.30
2	A	3172	3038	16.07
3	A	3160	3027	20.64
4	A	3150	3017	32.06
5	A	3133	3001	88.86
6	A	3131	2999	4.78
7	A	3127	2995	9.40
8	A	3058	2929	49.82
9	A	3056	2927	23.22
10	A	3052	2923	22.14
11	A	3050	2922	6.57
12	A	2986	2860	43.58
13	A	1507	1444	5.71
14	A	1487	1424	4.92
15	A	1481	1418	9.88
16	A	1472	1410	5.54
17	A	1467	1405	6.51
18	A	1462	1401	3.74
19	A	1415	1356	12.34
20	A	1401	1342	6.18
21	A	1389	1330	3.59
22	A	1387	1329	14.08
23	A	1353	1296	5.73
24	A	1331	1275	0.76
25	A	1316	1260	18.39
26	A	1263	1210	21.23
27	A	1191	1141	9.46
28	A	1182	1132	8.37
29	A	1152	1103	3.05
30	A	1113	1066	78.78
31	A	1089	1043	18.29
32	A	981	939	3.59
33	A	972	931	4.32
34	A	962	921	8.20
35	A	921	883	0.11
36	A	907	869	9.55
37	A	793	759	1.01
38	A	523	501	3.05
39	A	464	445	8.42
40	A	413	395	1.00
41	A	394	377	1.01
42	A	356	341	3.65
43	A	317	304	3.41
44	A	266	255	96.40
45	A	241	231	3.23
46	A	219	210	0.22
47	A	204	195	0.54
48	A	83	79	2.17

Unscaled Zero Point Vibrational Energy (zpe) 36212.7 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 34688.2 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 B1B95/aug-cc-pVDZ

A	B	C
0.14691	0.10086	0.06512

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.570	-1.139	0.075
H2	-2.547	-1.071	-0.417
H3	-1.110	-2.092	-0.199
H4	-1.742	-1.141	1.159
C5	1.633	1.054	-0.045
H6	1.291	2.001	0.384
H7	2.638	0.861	0.350
H8	1.709	1.164	-1.133
O9	1.235	-1.329	-0.138
H10	2.129	-1.412	0.200
C11	0.697	-0.087	0.308
H12	0.567	-0.120	1.405
C13	-0.687	0.037	-0.322
H14	-0.535	0.006	-1.411
C15	-1.352	1.358	0.043
H16	-1.417	1.476	1.133
H17	-0.814	2.222	-0.361
H18	-2.373	1.392	-0.352

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0959	1.0927	1.0981	3.8844	4.2595	4.6678	4.1856	2.8197	3.7117	2.5102	2.7157	1.5233	2.1423	2.5072	2.8253	3.4724	2.6899
H2	1.0959		1.7761	1.7714	4.7046	4.9813	5.5869	4.8608	3.8014	4.7294	3.4668	3.7312	2.1673	2.4893	2.7462	3.1887	3.7217	2.4704
H3	1.0927	1.7761		1.7740	4.1770	4.7808	4.8033	4.4071	2.4668	3.3338	2.7462	3.0448	2.1737	2.4899	3.4670	3.8205	4.3266	3.7091
H4	1.0981	1.7714	1.7740		4.2029	4.4356	4.8837	4.7415	3.2530	3.9976	2.7900	2.5366	2.1669	3.0624	2.7655	2.6378	3.8056	3.0171
C5	3.8844	4.7046	4.1770	4.2029		1.0945	1.0972	1.0963	2.4182	2.5278	1.5179	2.1492	2.5487	2.7689	3.0022	3.2965	2.7295	4.0326
H6	4.2595	4.9813	4.7808	4.4356	1.0945		1.7650	1.7827	3.3713	3.5196	2.1722	2.4630	2.8757	3.2463	2.7416	2.8578	2.2436	3.7869
H7	4.6678	5.5869	4.8033	4.8837	1.0972	1.7650		1.7768	2.6468	2.3347	2.1610	2.5227	3.4913	3.7290	4.0330	4.1751	3.7779	5.0884
H8	4.1856	4.8608	4.4071	4.7415	1.0963	1.7827	1.7768		2.7260	2.9312	2.1604	3.0653	2.7696	2.5408	3.2850	3.8731	2.8424	4.1627
O9	2.8197	3.8014	2.4668	3.2530	2.4182	3.3713	2.6468	2.7260		0.9597	1.4255	2.0707	2.3651	2.5564	3.7347	4.0640	4.1054	4.5246
H10	3.7117	4.7294	3.3338	3.9976	2.5278	3.5196	2.3347	2.9312	0.9597		1.9547	2.3581	3.2100	3.4213	4.4522	4.6677	4.7097	5.3333
C11	2.5102	3.4668	2.7462	2.7900	1.5179	2.1722	2.1610	2.1604	1.4255	1.9547		1.1049	1.5255	2.1169	2.5213	2.7549	2.8387	3.4712
H12	2.7157	3.7312	3.0448	2.5366	2.1492	2.4630	2.5227	3.0653	2.0707	2.3581	1.1049		2.1401	3.0264	2.7797	2.5612	3.2419	3.7446
C13	1.5233	2.1673	2.1737	2.1669	2.5487	2.8757	3.4913	2.7696	2.3651	3.2100	1.5255	2.1401		1.0998	1.5237	2.1725	2.1889	2.1638
H14	2.1423	2.4893	2.4899	3.0624	2.7689	3.2463	3.7290	2.5408	2.5564	3.4213	2.1169	3.0264	1.0998		2.1468	3.0671	2.4677	2.5340
C15	2.5072	2.7462	3.4670	2.7655	3.0022	2.7416	4.0330	3.2850	3.7347	4.4522	2.5213	2.7797	1.5237	2.1468		1.0982	1.0945	1.0953
H16	2.8253	3.1887	3.8205	2.6378	3.2965	2.8578	4.1751	3.8731	4.0640	4.6677	2.7549	2.5612	2.1725	3.0671	1.0982		1.7746	1.7681
H17	3.4724	3.7217	4.3266	3.8056	2.7295	2.2436	3.7779	2.8424	4.1054	4.7097	2.8387	3.2419	2.1889	2.4677	1.0945	1.7746		1.7665
H18	2.6899	2.4704	3.7091	3.0171	4.0326	3.7869	5.0884	4.1627	4.5246	5.3333	3.4712	3.7446	2.1638	2.5340	1.0953	1.7681	1.7665

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	110.840	C1	C13	H14	108.436
C1	C13	C15	110.741	H2	C1	H3	108.496
H2	C1	H4	107.682	H2	C1	C13	110.621
H3	C1	H4	108.146	H3	C1	C13	111.323
H4	C1	C13	110.456	C5	C11	O9	110.440
C5	C11	H12	109.042	C5	C11	C13	113.743
H6	C5	H7	107.282	H6	C5	H8	108.922
H6	C5	C11	111.471	H7	C5	H8	108.204
H7	C5	C11	110.421	H8	C5	C11	110.428
O9	C11	H12	109.181	O9	C11	C13	106.487
H10	O9	C11	108.488	C11	C13	H14	106.348
C11	C13	C15	111.557	H12	C11	C13	107.825
C13	C15	H16	110.867	C13	C15	H17	112.407
C13	C15	H18	110.342	H14	C13	C15	108.751
H16	C15	H17	108.060	H16	C15	H18	107.428
H17	C15	H18	107.544

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.078
2	H	-0.193
3	H	-0.194
4	H	-0.144
5	C	0.735
6	H	-0.185
7	H	-0.276
8	H	-0.114
9	O	-0.575
10	H	0.097
11	C	0.920
12	H	-0.462
13	C	-0.801
14	H	-0.477
15	C	1.199
16	H	-0.133
17	H	-0.243
18	H	-0.231

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

	x	y	z	Total
	0.753	1.069	0.717	1.491
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.742	-0.601	1.870
y	-0.601	-42.413	-1.092
z	1.870	-1.092	-40.162

Traceless
	x	y	z
x	4.545	-0.601	1.870
y	-0.601	-3.961	-1.092
z	1.870	-1.092	-0.585

Polar
3z²-r²	-1.170
x²-y²	5.671
xy	-0.601
xz	1.870
yz	-1.092

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

	x	y	z
x	11.237	0.123	-0.036
y	0.123	10.606	0.000
z	-0.036	0.000	9.151

<r²> (average value of r²) Å²

<r²>	194.059
(<r²>)^1/2	13.931

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

using model chemistry: B1B95/aug-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/aug-cc-pVDZ

States and conformations

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