CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-50.512244
Energy at 298.15K	-50.525422
HF Energy	-49.989579
Nuclear repulsion energy	144.528800

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3550	5.52
2	A'	3123	3018	86.25
3	A'	3123	3018	152.91
4	A'	3054	2951	51.61
5	A'	3041	2938	17.50
6	A'	3032	2930	76.49
7	A'	3018	2917	11.98
8	A'	1547	1495	0.47
9	A'	1538	1486	9.23
10	A'	1532	1480	13.83
11	A'	1514	1463	2.78
12	A'	1463	1414	3.61
13	A'	1457	1408	7.62
14	A'	1398	1351	3.12
15	A'	1353	1307	12.65
16	A'	1240	1199	11.66
17	A'	1233	1191	16.58
18	A'	1139	1101	20.16
19	A'	1031	997	12.31
20	A'	965	933	39.51
21	A'	955	922	36.73
22	A'	788	761	6.75
23	A'	550	532	1.84
24	A'	393	380	7.36
25	A'	313	303	8.99
26	A'	238	230	0.02
27	A'	209	201	3.52
28	A"	3126	3021	109.05
29	A"	3118	3013	3.81
30	A"	3115	3010	10.59
31	A"	3093	2989	38.14
32	A"	3017	2915	49.67
33	A"	1527	1476	1.74
34	A"	1514	1463	0.91
35	A"	1440	1391	9.60
36	A"	1389	1342	1.64
37	A"	1332	1287	0.71
38	A"	1245	1203	1.16
39	A"	1182	1142	5.76
40	A"	1018	984	0.00
41	A"	986	953	0.00
42	A"	944	912	1.02
43	A"	812	784	0.40
44	A"	360	348	0.00
45	A"	259	251	165.59
46	A"	224	216	4.13
47	A"	96	93	0.33
48	A"	41	40	18.29

Unscaled Zero Point Vibrational Energy (zpe) 36379.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35153.9 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 MP2/CEP-31G

A	B	C
0.19133	0.05906	0.05296

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.242	-0.352	2.211
H2	1.242	-0.352	-2.211
H3	0.523	-1.739	-1.312
H4	0.523	-1.739	1.312
H5	2.305	-1.516	-1.336
H6	2.305	-1.516	1.336
H7	0.040	1.523	0.899
H8	0.040	1.523	-0.899
H9	-1.507	-0.487	-0.907
H10	-1.507	-0.487	0.907
C11	1.333	-0.977	-1.296
C12	1.333	-0.977	1.296
C13	0.000	0.868	0.000
C14	-1.378	0.144	0.000
H15	-3.320	0.850	0.000
O16	-2.410	1.236	0.000
H17	2.146	0.582	0.000
C18	1.253	-0.088	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		4.4227	3.8546	1.8029	3.8815	1.8032	2.5853	3.8254	4.1593	3.0455	3.5633	1.1124	2.8144	3.4644	5.2100	4.5552	2.5651	2.2271
H2	4.4227		1.8029	3.8546	1.8032	3.8815	3.8254	2.5853	3.0455	4.1593	1.1124	3.5633	2.8144	3.4644	5.2100	4.5552	2.5651	2.2271
H3	3.8546	1.8029		2.6246	1.7966	3.1998	3.9703	3.3235	2.4184	3.2574	1.1126	2.8352	2.9649	2.9798	4.8152	4.3787	3.1219	2.2320
H4	1.8029	3.8546	2.6246		3.1998	1.7966	3.3235	3.9703	3.2574	2.4184	2.8352	1.1126	2.9649	2.9798	4.8152	4.3787	3.1219	2.2320
H5	3.8815	1.8032	1.7966	3.1998		2.6713	4.3998	3.8153	3.9713	4.5407	1.1125	2.8564	3.5749	4.2549	6.2465	5.6204	2.4923	2.2202
H6	1.8032	3.8815	3.1998	1.7966	2.6713		3.8153	4.3998	4.5407	3.9713	2.8564	1.1125	3.5749	4.2549	6.2465	5.6204	2.4923	2.2202
H7	2.5853	3.8254	3.9703	3.3235	4.3998	3.8153		1.7975	3.1138	2.5366	3.5686	2.8422	1.1131	2.1732	3.5426	2.6256	2.4753	2.2080
H8	3.8254	2.5853	3.3235	3.9703	3.8153	4.3998	1.7975		2.5366	3.1138	2.8422	3.5686	1.1131	2.1732	3.5426	2.6256	2.4753	2.2080
H9	4.1593	3.0455	2.4184	3.2574	3.9713	4.5407	3.1138	2.5366		1.8144	2.9073	3.6268	2.2200	1.1124	2.4285	2.1468	3.9125	2.9325
H10	3.0455	4.1593	3.2574	2.4184	4.5407	3.9713	2.5366	3.1138	1.8144		3.6268	2.9073	2.2200	1.1124	2.4285	2.1468	3.9125	2.9325
C11	3.5633	1.1124	1.1126	2.8352	1.1125	2.8564	3.5686	2.8422	2.9073	3.6268		2.5910	2.6186	3.2067	5.1633	4.5369	2.1840	1.5731
C12	1.1124	3.5633	2.8352	1.1126	2.8564	1.1125	2.8422	3.5686	3.6268	2.9073	2.5910		2.6186	3.2067	5.1633	4.5369	2.1840	1.5731
C13	2.8144	2.8144	2.9649	2.9649	3.5749	3.5749	1.1131	1.1131	2.2200	2.2200	2.6186	2.6186		1.5568	3.3197	2.4379	2.1649	1.5762
C14	3.4644	3.4644	2.9798	2.9798	4.2549	4.2549	2.1732	2.1732	1.1124	1.1124	3.2067	3.2067	1.5568		2.0659	1.5027	3.5513	2.6416
H15	5.2100	5.2100	4.8152	4.8152	6.2465	6.2465	3.5426	3.5426	2.4285	2.4285	5.1633	5.1633	3.3197	2.0659		0.9883	5.4721	4.6681
O16	4.5552	4.5552	4.3787	4.3787	5.6204	5.6204	2.6256	2.6256	2.1468	2.1468	4.5369	4.5369	2.4379	1.5027	0.9883		4.6026	3.8952
H17	2.5651	2.5651	3.1219	3.1219	2.4923	2.4923	2.4753	2.4753	3.9125	3.9125	2.1840	2.1840	2.1649	3.5513	5.4721	4.6026		1.1163
C18	2.2271	2.2271	2.2320	2.2320	2.2202	2.2202	2.2080	2.2080	2.9325	2.9325	1.5731	1.5731	1.5762	2.6416	4.6681	3.8952	1.1163

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	108.246	H1	C12	H6	108.285
H1	C12	C18	110.891	H2	C11	H3	108.246
H2	C11	H5	108.285	H2	C11	C18	110.891
H3	C11	H5	107.690	H3	C11	C18	111.264
H4	C12	H6	107.690	H4	C12	C18	111.264
H5	C11	C18	110.347	H6	C12	C18	110.347
H7	C13	H8	107.693	H7	C13	C14	107.815
H7	C13	C18	109.165	H8	C13	C14	107.815
H8	C13	C18	109.165	H9	C14	H10	109.280
H9	C14	C13	111.468	H9	C14	O16	109.449
H10	C14	C13	111.468	H10	C14	O16	109.449
C11	C18	C12	110.887	C11	C18	C13	112.506
C11	C18	H17	107.387	C12	C18	C13	112.506
C12	C18	H17	107.387	C13	C14	O16	105.647
C13	C18	H17	105.768	C14	C13	C18	114.951
C14	O16	H15	110.357

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G

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: MP2/CEP-31G

States and conformations

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