CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.621297
Energy at 298.15K	-272.634523
Nuclear repulsion energy	262.690139

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3645	9.89
2	A	3081	3063	12.11
3	A	3065	3047	21.25
4	A	3056	3038	28.28
5	A	3041	3023	74.28
6	A	3039	3021	10.39
7	A	3036	3019	3.54
8	A	2966	2948	20.13
9	A	2963	2946	41.53
10	A	2961	2944	21.69
11	A	2944	2927	18.26
12	A	2851	2834	57.44
13	A	1442	1434	6.47
14	A	1428	1419	2.07
15	A	1421	1413	10.25
16	A	1416	1408	7.60
17	A	1410	1401	3.65
18	A	1407	1399	2.61
19	A	1362	1354	10.26
20	A	1346	1338	4.61
21	A	1338	1330	8.20
22	A	1331	1323	5.60
23	A	1305	1297	4.65
24	A	1286	1278	1.36
25	A	1278	1271	17.91
26	A	1223	1216	22.92
27	A	1151	1144	6.10
28	A	1138	1132	6.91
29	A	1110	1104	1.56
30	A	1062	1056	78.44
31	A	1054	1048	13.48
32	A	950	945	5.11
33	A	934	929	5.61
34	A	919	914	8.13
35	A	895	889	0.23
36	A	877	872	9.25
37	A	768	763	1.67
38	A	512	509	3.12
39	A	447	445	7.72
40	A	398	396	1.35
41	A	357	355	3.26
42	A	350	348	1.94
43	A	277	276	5.94
44	A	268	266	85.63
45	A	238	236	0.31
46	A	223	221	0.01
47	A	209	208	0.30
48	A	76	76	1.35

Unscaled Zero Point Vibrational Energy (zpe) 34936.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34733.7 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 PBEPBE/cc-pVDZ

A	B	C
0.14463	0.09872	0.06390

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.570	-1.155	0.066
H2	-2.547	-1.118	-0.457
H3	-1.068	-2.107	-0.186
H4	-1.775	-1.156	1.159
C5	1.662	1.058	-0.055
H6	1.320	2.038	0.333
H7	2.668	0.871	0.377
H8	1.774	1.131	-1.157
O9	1.236	-1.336	-0.139
H10	2.119	-1.429	0.268
C11	0.706	-0.079	0.312
H12	0.574	-0.094	1.426
C13	-0.694	0.045	-0.320
H14	-0.538	0.021	-1.424
C15	-1.384	1.365	0.050
H16	-1.480	1.471	1.153
H17	-0.843	2.254	-0.330
H18	-2.409	1.398	-0.372

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1090	1.1057	1.1118	3.9196	4.3155	4.7082	4.2312	2.8195	3.7045	2.5298	2.7518	1.5356	2.1609	2.5269	2.8435	3.5081	2.7224
H2	1.1090		1.8002	1.7913	4.7562	5.0546	5.6442	4.9215	3.8029	4.7322	3.5010	3.7865	2.1928	2.5043	2.7889	3.2307	3.7809	2.5213
H3	1.1057	1.8002		1.7926	4.1821	4.8121	4.8108	4.4160	2.4295	3.2892	2.7398	3.0570	2.1889	2.5187	3.4946	3.8426	4.3692	3.7573
H4	1.1118	1.7913	1.7926		4.2655	4.5241	4.9463	4.8153	3.2840	4.0038	2.8345	2.5918	2.1909	3.0962	2.7815	2.6435	3.8356	3.0438
C5	3.9196	4.7562	4.1821	4.2655		1.1082	1.1108	1.1096	2.4338	2.5493	1.5307	2.1695	2.5785	2.7907	3.0638	3.3917	2.7891	4.0978
H6	4.3155	5.0546	4.8121	4.5241	1.1082		1.7837	1.8026	3.4086	3.5584	2.2049	2.5095	2.9079	3.2567	2.8014	2.9724	2.2723	3.8492
H7	4.7082	5.6442	4.8108	4.9463	1.1108	1.7837		1.7945	2.6816	2.3671	2.1811	2.5336	3.5317	3.7740	4.0956	4.2626	3.8389	5.1593
H8	4.2312	4.9215	4.4160	4.8153	1.1096	1.8026	1.7945		2.7225	2.9499	2.1820	3.1002	2.8228	2.5778	3.3890	4.0047	2.9649	4.2644
O9	2.8195	3.8029	2.4295	3.2840	2.4338	3.4086	2.6816	2.7225		0.9766	1.4368	2.1052	2.3805	2.5768	3.7681	4.1142	4.1528	4.5624
H10	3.7045	4.7322	3.2892	4.0038	2.5493	3.5584	2.3671	2.9499	0.9766		1.9540	2.3471	3.2297	3.4675	4.4859	4.7054	4.7632	5.3758
C11	2.5298	3.5010	2.7398	2.8345	1.5307	2.2049	2.1811	2.1820	1.4368	1.9540		1.1221	1.5413	2.1377	2.5542	2.8088	2.8728	3.5148
H12	2.7518	3.7865	3.0570	2.5918	2.1695	2.5095	2.5336	3.1002	2.1052	2.3471	1.1221		2.1624	3.0610	2.8026	2.5963	3.2557	3.7886
C13	1.5356	2.1928	2.1889	2.1909	2.5785	2.9079	3.5317	2.8228	2.3805	3.2297	1.5413	2.1624		1.1147	1.5346	2.1954	2.2134	2.1846
H14	2.1609	2.5043	2.5187	3.0962	2.7907	3.2567	3.7740	2.5778	2.5768	3.4675	2.1377	3.0610	1.1147		2.1666	3.1028	2.5046	2.5499
C15	2.5269	2.7889	3.4946	2.7815	3.0638	2.8014	4.0956	3.3890	3.7681	4.4859	2.5542	2.8026	1.5346	2.1666		1.1118	1.1081	1.1089
H16	2.8435	3.2307	3.8426	2.6435	3.3917	2.9724	4.2626	4.0047	4.1142	4.7054	2.8088	2.5963	2.1954	3.1028	1.1118		1.7936	1.7870
H17	3.5081	3.7809	4.3692	3.8356	2.7891	2.2723	3.8389	2.9649	4.1528	4.7632	2.8728	3.2557	2.2134	2.5046	1.1081	1.7936		1.7858
H18	2.7224	2.5213	3.7573	3.0438	4.0978	3.8492	5.1593	4.2644	4.5624	5.3758	3.5148	3.7886	2.1846	2.5499	1.1089	1.7870	1.7858

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	110.609	C1	C13	H14	108.189
C1	C13	C15	110.785	H2	C1	H3	108.747
H2	C1	H4	107.533	H2	C1	C13	110.996
H3	C1	H4	107.880	H3	C1	C13	110.885
H4	C1	C13	110.678	C5	C11	O9	110.158
C5	C11	H12	108.758	C5	C11	C13	114.142
H6	C5	H7	106.991	H6	C5	H8	108.738
H6	C5	C11	112.352	H7	C5	H8	107.838
H7	C5	C11	110.309	H8	C5	C11	110.449
O9	C11	H12	110.108	O9	C11	C13	106.082
H10	O9	C11	106.565	C11	C13	H14	106.075
C11	C13	C15	112.281	H12	C11	C13	107.518
C13	C15	H16	111.108	C13	C15	H17	112.772
C13	C15	H18	110.433	H14	C13	C15	108.692
H16	C15	H17	107.798	H16	C15	H18	107.163
H17	C15	H18	107.324

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.004
2	H	0.020
3	H	0.036
4	H	0.018
5	C	-0.012
6	H	0.030
7	H	0.015
8	H	0.034
9	O	-0.229
10	H	0.132
11	C	0.032
12	H	-0.010
13	C	-0.129
14	H	0.004
15	C	-0.017
16	H	0.025
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
	0.863	0.750	0.703	1.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.547	-1.063	1.809
y	-1.063	-41.612	-1.095
z	1.809	-1.095	-40.010

Traceless
	x	y	z
x	4.264	-1.063	1.809
y	-1.063	-3.333	-1.095
z	1.809	-1.095	-0.931

Polar
3z²-r²	-1.862
x²-y²	5.064
xy	-1.063
xz	1.809
yz	-1.095

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

	x	y	z
x	10.473	0.138	0.119
y	0.138	9.653	-0.014
z	0.119	-0.014	8.335

<r²> (average value of r²) Å²

<r²>	197.184
(<r²>)^1/2	14.042

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

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