CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-269.454940
Energy at 298.15K	-269.467975
Nuclear repulsion energy	255.209526

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3305	38.28
2	A	3514	3103	2.70
3	A	3513	3102	0.24
4	A	3509	3098	2.16
5	A	3508	3097	1.48
6	A	3469	3063	2.07
7	A	3396	2999	5.04
8	A	3363	2969	3.55
9	A	3356	2963	16.77
10	A	3339	2948	1.35
11	A	3335	2945	2.52
12	A	3254	2873	14.59
13	A	1697	1498	2.85
14	A	1690	1493	0.49
15	A	1689	1492	3.24
16	A	1684	1487	5.27
17	A	1679	1483	4.22
18	A	1670	1474	0.48
19	A	1619	1429	4.05
20	A	1580	1395	0.72
21	A	1567	1384	1.76
22	A	1531	1352	2.44
23	A	1492	1317	3.48
24	A	1442	1273	2.80
25	A	1416	1250	6.91
26	A	1370	1210	12.39
27	A	1341	1184	3.20
28	A	1286	1135	1.04
29	A	1236	1091	1.66
30	A	1232	1087	4.68
31	A	1174	1037	11.73
32	A	1147	1013	0.13
33	A	1113	983	10.39
34	A	1066	941	8.08
35	A	1000	883	1.64
36	A	993	877	0.99
37	A	892	788	1.80
38	A	826	730	7.17
39	A	499	440	1.90
40	A	450	397	1.02
41	A	394	348	3.02
42	A	321	283	62.39
43	A	270	239	2.37
44	A	248	219	2.24
45	A	233	206	1.36
46	A	225	198	0.92
47	A	110	97	1.81
48	A	81	72	2.30

Unscaled Zero Point Vibrational Energy (zpe) 39778.2 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 35124.2 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/STO-3G

A	B	C
0.16350	0.07353	0.05526

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.786	1.693	-0.002
H2	-1.830	1.594	-0.327
H3	-0.777	1.927	1.070
H4	-0.323	2.529	-0.543
O5	-2.143	-0.837	-0.238
H6	-2.563	-1.638	0.239
C7	-0.806	-0.822	0.349
H8	-0.838	-0.691	1.454
H9	-0.258	-1.768	0.146
C10	-0.028	0.372	-0.279
H11	0.004	0.212	-1.370
C12	2.321	-0.738	-0.177
H13	3.351	-0.589	0.172
H14	1.954	-1.683	0.242
H15	2.340	-0.832	-1.271
C16	1.432	0.450	0.253
H17	1.883	1.384	-0.118
H18	1.412	0.517	1.352

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0978	1.0981	1.0978	2.8811	3.7838	2.5396	2.7945	3.5043	1.5481	2.1657	3.9491	4.7285	4.3558	4.2139	2.5557	2.6894	2.8371
H2	1.0978		1.7815	1.7866	2.4527	3.3624	2.7095	3.0625	3.7411	2.1778	2.5224	4.7634	5.6446	5.0385	4.9154	3.5052	3.7247	3.8065
H3	1.0981	1.7815		1.7813	3.3496	4.0735	2.8421	2.6468	3.8437	2.1907	3.0836	4.2726	4.9174	4.6024	4.7757	2.7802	2.9635	2.6187
H4	1.0978	1.7866	1.7813		3.8387	4.7954	3.5007	3.8238	4.3519	2.1926	2.4815	4.2186	4.8718	4.8525	4.3489	2.8347	2.5215	3.2633
O5	2.8811	2.4527	3.3496	3.8387		1.0230	1.4608	2.1422	2.1375	2.4373	2.6449	4.4657	5.5155	4.2115	4.6005	3.8316	4.5996	4.1234
H6	3.7838	3.3624	4.0735	4.7954	1.0230		1.9412	2.3129	2.3111	3.2773	3.5509	4.9839	6.0073	4.5178	5.1934	4.5082	5.3878	4.6569
C7	2.5396	2.7095	2.8421	3.5007	1.4608	1.9412		1.1131	1.1117	1.5572	2.1633	3.1715	4.1672	2.8933	3.5379	2.5756	3.5085	2.7780
H8	2.7945	3.0625	2.6468	3.8238	2.1422	2.3129	1.1131		1.7900	2.1883	3.0821	3.5548	4.3815	3.2010	4.1878	2.8097	3.7650	2.5554
H9	3.5043	3.7411	3.8437	4.3519	2.1375	2.3111	1.1117	1.7900		2.1939	2.5076	2.7953	3.7967	2.2157	3.1034	2.7901	3.8187	3.0762
C10	1.5481	2.1778	2.1907	2.1926	2.4373	3.2773	1.5572	2.1883	2.1939		1.1036	2.5998	3.5420	2.9028	2.8353	1.5555	2.1677	2.1803
H11	2.1657	2.5224	3.0836	2.4815	2.6449	3.5509	2.1633	3.0821	2.5076	1.1036		2.7735	3.7713	3.1614	2.5599	2.1747	2.5433	3.0799
C12	3.9491	4.7634	4.2726	4.2186	4.4657	4.9839	3.1715	3.5548	2.7953	2.5998	2.7735		1.0981	1.0972	1.0981	1.5448	2.1672	2.1773
H13	4.7285	5.6446	4.9174	4.8718	5.5155	6.0073	4.1672	4.3815	3.7967	3.5420	3.7713	1.0981		1.7760	1.7790	2.1840	2.4764	2.5255
H14	4.3558	5.0385	4.6024	4.8525	4.2115	4.5178	2.8933	3.2010	2.2157	2.9028	3.1614	1.0972	1.7760		1.7784	2.1966	3.0891	2.5240
H15	4.2139	4.9154	4.7757	4.3489	4.6005	5.1934	3.5379	4.1878	3.1034	2.8353	2.5599	1.0981	1.7790	1.7784		2.1884	2.5389	3.0922
C16	2.5557	3.5052	2.7802	2.8347	3.8316	4.5082	2.5756	2.8097	2.7901	1.5555	2.1747	1.5448	2.1840	2.1966	2.1884		1.1012	1.1015
H17	2.6894	3.7247	2.9635	2.5215	4.5996	5.3878	3.5085	3.7650	3.8187	2.1677	2.5433	2.1672	2.4764	3.0891	2.5389	1.1012		1.7703
H18	2.8371	3.8065	2.6187	3.2633	4.1234	4.6569	2.7780	2.5554	3.0762	2.1803	3.0799	2.1773	2.5255	2.5240	3.0922	1.1015	1.7703

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	109.732	C1	C10	H11	108.346
C1	C10	C16	110.859	H2	C1	H3	108.445
H2	C1	H4	108.923	H2	C1	C10	109.611
H3	C1	H4	108.426	H3	C1	C10	110.606
H4	C1	C10	110.775	O5	C7	H8	111.956
O5	C7	H9	111.662	O5	C7	C10	107.677
H6	O5	C7	101.340	C7	C10	H11	107.568
C7	C10	C16	111.673	H8	C7	H9	107.135
H8	C7	C10	108.933	H9	C7	C10	109.440
C10	C16	C12	113.978	C10	C16	H17	108.138
C10	C16	H18	109.089	H11	C10	C16	108.542
C12	C16	H17	108.827	C12	C16	H18	109.592
H13	C12	H14	107.993	H13	C12	H15	108.200
H13	C12	C16	110.311	H14	C12	H15	108.209
H14	C12	C16	111.357	H15	C12	C16	110.662
H17	C16	H18	106.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	H	0.086
3	H	0.070
4	H	0.072
5	O	-0.254
6	H	0.169
7	C	-0.056
8	H	0.059
9	H	0.061
10	C	-0.052
11	H	0.074
12	C	-0.229
13	H	0.076
14	H	0.073
15	H	0.075
16	C	-0.137
17	H	0.073
18	H	0.069

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

	x	y	z	Total
	0.452	-0.809	0.860	1.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.625	2.250	-2.011
y	2.250	-34.745	-1.190
z	-2.011	-1.190	-36.646

Traceless
	x	y	z
x	-1.930	2.250	-2.011
y	2.250	2.391	-1.190
z	-2.011	-1.190	-0.461

Polar
3z²-r²	-0.922
x²-y²	-2.880
xy	2.250
xz	-2.011
yz	-1.190

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

	x	y	z
x	5.142	0.276	-0.009
y	0.276	4.522	-0.163
z	-0.009	-0.163	3.909

<r²> (average value of r²) Å²

<r²>	217.734
(<r²>)^1/2	14.756

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: B1B95/STO-3G

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 (1-Butanol, 2-methyl-)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)