CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-272.897948
Energy at 298.15K	-272.911170
Nuclear repulsion energy	257.432607

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3731	27.70
2	A'	3116	2992	53.72
3	A'	3112	2988	80.67
4	A'	3047	2926	32.65
5	A'	3040	2919	29.20
6	A'	3028	2908	10.24
7	A'	2991	2871	45.79
8	A'	1522	1461	0.98
9	A'	1502	1442	7.06
10	A'	1500	1440	14.05
11	A'	1482	1423	2.23
12	A'	1457	1399	1.92
13	A'	1411	1354	5.21
14	A'	1367	1312	0.50
15	A'	1337	1284	31.90
16	A'	1247	1198	27.34
17	A'	1202	1154	4.45
18	A'	1125	1080	0.36
19	A'	1083	1040	102.92
20	A'	1003	963	4.01
21	A'	965	926	9.88
22	A'	810	778	4.93
23	A'	551	529	1.29
24	A'	392	377	7.20
25	A'	318	305	4.60
26	A'	231	222	0.22
27	A'	191	184	1.62
28	A"	3115	2991	19.02
29	A"	3108	2984	4.09
30	A"	3090	2967	45.98
31	A"	3038	2917	54.07
32	A"	3023	2902	23.96
33	A"	1488	1429	1.29
34	A"	1479	1420	0.68
35	A"	1395	1339	11.38
36	A"	1361	1307	0.29
37	A"	1316	1263	0.12
38	A"	1246	1196	0.00
39	A"	1176	1129	4.67
40	A"	1007	967	0.55
41	A"	959	921	0.00
42	A"	920	883	0.80
43	A"	794	762	0.02
44	A"	357	343	0.21
45	A"	293	282	112.95
46	A"	213	205	0.93
47	A"	96	92	0.05
48	A"	50	48	8.92

Unscaled Zero Point Vibrational Energy (zpe) 36219.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34774.6 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 B1B95/6-311G**

A	B	C
0.20203	0.06286	0.05635

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.186	-0.442	2.162
H2	1.186	-0.442	-2.162
H3	0.338	-1.719	-1.287
H4	0.338	-1.719	1.287
H5	2.097	-1.684	-1.297
H6	2.097	-1.684	1.297
H7	0.170	1.492	0.877
H8	0.170	1.492	-0.877
H9	-1.487	-0.349	-0.887
H10	-1.487	-0.349	0.887
C11	1.205	-1.054	-1.257
C12	1.205	-1.054	1.257
C13	0.074	0.845	0.000
C14	-1.330	0.278	0.000
H15	-3.117	1.035	0.000
O16	-2.223	1.379	0.000
H17	2.138	0.385	0.000
C18	1.205	-0.189	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3233	3.7740	1.7657	3.7863	1.7658	2.5343	3.7421	4.0555	2.9630	3.4736	1.0924	2.7502	3.3944	5.0370	4.4285	2.5023	2.1764
H2	4.3233		1.7657	3.7740	1.7658	3.7863	3.7421	2.5343	2.9630	4.0555	1.0924	3.4736	2.7502	3.3944	5.0370	4.4285	2.5023	2.1764
H3	3.7740	1.7657		2.5734	1.7590	3.1259	3.8756	3.2416	2.3164	3.1511	1.0930	2.7689	2.8807	2.9028	4.6019	4.2208	3.0535	2.1791
H4	1.7657	3.7740	2.5734		3.1259	1.7590	3.2416	3.8756	3.1511	2.3164	2.7689	1.0930	2.8807	2.9028	4.6019	4.2208	3.0535	2.1791
H5	3.7863	1.7658	1.7590	3.1259		2.5948	4.3038	3.7380	3.8456	4.4034	1.0921	2.7782	3.4878	4.1559	6.0211	5.4519	2.4421	2.1706
H6	1.7658	3.7863	3.1259	1.7590	2.5948		3.7380	4.3038	4.4034	3.8456	2.7782	1.0921	3.4878	4.1559	6.0211	5.4519	2.4421	2.1706
H7	2.5343	3.7421	3.8756	3.2416	4.3038	3.7380		1.7535	3.0406	2.4770	3.4799	2.7748	1.0940	2.1194	3.4323	2.5509	2.4222	2.1601
H8	3.7421	2.5343	3.2416	3.8756	3.7380	4.3038	1.7535		2.4770	3.0406	2.7748	3.4799	1.0940	2.1194	3.4323	2.5509	2.4222	2.1601
H9	4.0555	2.9630	2.3164	3.1511	3.8456	4.4034	3.0406	2.4770		1.7736	2.8069	3.5127	2.1561	1.0976	2.3153	2.0778	3.8032	2.8384
H10	2.9630	4.0555	3.1511	2.3164	4.4034	3.8456	2.4770	3.0406	1.7736		3.5127	2.8069	2.1561	1.0976	2.3153	2.0778	3.8032	2.8384
C11	3.4736	1.0924	1.0930	2.7689	1.0921	2.7782	3.4799	2.7748	2.8069	3.5127		2.5150	2.5427	3.1275	4.9623	4.3879	2.1269	1.5264
C12	1.0924	3.4736	2.7689	1.0930	2.7782	1.0921	2.7748	3.4799	3.5127	2.8069	2.5150		2.5427	3.1275	4.9623	4.3879	2.1269	1.5264
C13	2.7502	2.7502	2.8807	2.8807	3.4878	3.4878	1.0940	1.0940	2.1561	2.1561	2.5427	2.5427		1.5141	3.1968	2.3586	2.1143	1.5320
C14	3.3944	3.3944	2.9028	2.9028	4.1559	4.1559	2.1194	2.1194	1.0976	1.0976	3.1275	3.1275	1.5141		1.9407	1.4179	3.4695	2.5775
H15	5.0370	5.0370	4.6019	4.6019	6.0211	6.0211	3.4323	3.4323	2.3153	2.3153	4.9623	4.9623	3.1968	1.9407		0.9580	5.2949	4.4918
O16	4.4285	4.4285	4.2208	4.2208	5.4519	5.4519	2.5509	2.5509	2.0778	2.0778	4.3879	4.3879	2.3586	1.4179	0.9580		4.4728	3.7696
H17	2.5023	2.5023	3.0535	3.0535	2.4421	2.4421	2.4222	2.4222	3.8032	3.8032	2.1269	2.1269	2.1143	3.4695	5.2949	4.4728		1.0956
C18	2.1764	2.1764	2.1791	2.1791	2.1706	2.1706	2.1601	2.1601	2.8384	2.8384	1.5264	1.5264	1.5320	2.5775	4.4918	3.7696	1.0956

picture of 1-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	107.800	H1	C12	H6	107.866
H1	C12	C18	111.343	H2	C11	H3	107.800
H2	C11	H5	107.866	H2	C11	C18	111.343
H3	C11	H5	107.223	H3	C11	C18	111.522
H4	C12	H6	107.223	H4	C12	C18	111.522
H5	C11	C18	110.898	H6	C12	C18	110.898
H7	C13	H8	106.525	H7	C13	C14	107.608
H7	C13	C18	109.556	H8	C13	C14	107.608
H8	C13	C18	109.556	H9	C14	H10	107.785
H9	C14	C13	110.268	H9	C14	O16	110.736
H10	C14	C13	110.268	H10	C14	O16	110.736
C11	C18	C12	110.943	C11	C18	C13	112.487
C11	C18	H17	107.280	C12	C18	C13	112.487
C12	C18	H17	107.280	C13	C14	O16	107.067
C13	C18	H17	105.959	C14	C13	C18	115.591
C14	O16	H15	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	H	0.124
2	H	0.124
3	H	0.114
4	H	0.114
5	H	0.123
6	H	0.123
7	H	0.137
8	H	0.137
9	H	0.107
10	H	0.107
11	C	-0.316
12	C	-0.316
13	C	-0.268
14	C	-0.029
15	H	0.240
16	O	-0.403
17	H	0.140
18	C	-0.258

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

	x	y	z	Total
	-0.369	-1.395	0.000	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.676	2.721	0.000
y	2.721	-43.756	0.000
z	0.000	0.000	-40.307

Traceless
	x	y	z
x	7.356	2.721	0.000
y	2.721	-6.265	0.000
z	0.000	0.000	-1.091

Polar
3z²-r²	-2.182
x²-y²	9.080
xy	2.721
xz	0.000
yz	0.000

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

	x	y	z
x	9.820	-0.725	0.000
y	-0.725	9.005	0.000
z	0.000	0.000	8.917

<r²> (average value of r²) Å²

<r²>	221.140
(<r²>)^1/2	14.871

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: B1B95/6-311G**

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, 3-methyl-)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)