CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-233.659529
Energy at 298.15K	-233.670575
HF Energy	-233.659529
Nuclear repulsion energy	185.296328

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3930	3759	31.03
2	A'	3128	2992	40.34
3	A'	3049	2917	58.81
4	A'	3046	2914	17.03
5	A'	3034	2902	26.78
6	A'	2981	2852	59.66
7	A'	1524	1457	3.11
8	A'	1506	1440	6.60
9	A'	1496	1431	1.68
10	A'	1490	1425	0.04
11	A'	1475	1411	3.88
12	A'	1422	1360	4.18
13	A'	1404	1343	4.02
14	A'	1326	1268	30.48
15	A'	1264	1209	40.01
16	A'	1133	1084	9.41
17	A'	1100	1052	70.59
18	A'	1081	1034	12.70
19	A'	1022	978	0.76
20	A'	920	880	13.42
21	A'	448	429	13.17
22	A'	403	385	0.11
23	A'	188	180	2.49
24	A"	3120	2985	67.33
25	A"	3097	2962	41.72
26	A"	3064	2931	4.81
27	A"	3014	2883	52.81
28	A"	1505	1439	8.78
29	A"	1333	1275	0.09
30	A"	1329	1271	0.67
31	A"	1255	1200	0.22
32	A"	1188	1137	2.31
33	A"	962	920	0.13
34	A"	823	788	1.39
35	A"	743	711	2.29
36	A"	271	259	121.49
37	A"	231	221	1.37
38	A"	106	102	0.12
39	A"	60	58	5.89

Unscaled Zero Point Vibrational Energy (zpe) 30235.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28920.1 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 wB97X-D/6-311G**

A	B	C
0.62849	0.06622	0.06270

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-0.339	0.000
C2	0.000	0.340	0.000
C3	-1.158	-0.654	0.000
C4	-2.520	0.034	0.000
O5	2.343	0.677	0.000
H6	1.446	-0.979	0.889
H7	1.446	-0.979	-0.889
H8	-0.062	0.990	0.879
H9	-0.062	0.990	-0.879
H10	-1.079	-1.306	0.877
H11	-1.079	-1.306	-0.877
H12	-3.332	-0.697	0.000
H13	-2.638	0.668	0.883
H14	-2.638	0.668	-0.883
H15	3.198	0.247	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5137	2.5308	3.8907	1.4185	1.0996	1.0996	2.1310	2.1310	2.7611	2.7611	4.6991	4.2097	4.2097	1.9354
C2	1.5137		1.5257	2.5382	2.3675	2.1495	2.1495	1.0953	1.0953	2.1551	2.1551	3.4898	2.8010	2.8010	3.1991
C3	2.5308	1.5257		1.5253	3.7457	2.7707	2.7707	2.1622	2.1622	1.0964	1.0964	2.1747	2.1719	2.1719	4.4479
C4	3.8907	2.5382	1.5253		4.9054	4.1883	4.1883	2.7797	2.7797	2.1540	2.1540	1.0928	1.0939	1.0939	5.7214
O5	1.4185	2.3675	3.7457	4.9054		2.0829	2.0829	2.5802	2.5802	4.0520	4.0520	5.8396	5.0589	5.0589	0.9565
H6	1.0996	2.1495	2.7707	4.1883	2.0829		1.7783	2.4800	3.0460	2.5465	3.0992	4.8684	4.4034	4.7467	2.3158
H7	1.0996	2.1495	2.7707	4.1883	2.0829	1.7783		3.0460	2.4800	3.0992	2.5465	4.8684	4.7467	4.4034	2.3158
H8	2.1310	1.0953	2.1622	2.7797	2.5802	2.4800	3.0460		1.7587	2.5114	3.0648	3.7831	2.5957	3.1375	3.4571
H9	2.1310	1.0953	2.1622	2.7797	2.5802	3.0460	2.4800	1.7587		3.0648	2.5114	3.7831	3.1375	2.5957	3.4571
H10	2.7611	2.1551	1.0964	2.1540	4.0520	2.5465	3.0992	2.5114	3.0648		1.7549	2.4933	2.5154	3.0704	4.6343
H11	2.7611	2.1551	1.0964	2.1540	4.0520	3.0992	2.5465	3.0648	2.5114	1.7549		2.4933	3.0704	2.5154	4.6343
H12	4.6991	3.4898	2.1747	1.0928	5.8396	4.8684	4.8684	3.7831	3.7831	2.4933	2.4933		1.7681	1.7681	6.5979
H13	4.2097	2.8010	2.1719	1.0939	5.0589	4.4034	4.7467	2.5957	3.1375	2.5154	3.0704	1.7681		1.7665	5.9170
H14	4.2097	2.8010	2.1719	1.0939	5.0589	4.7467	4.4034	3.1375	2.5957	3.0704	2.5154	1.7681	1.7665		5.9170
H15	1.9354	3.1991	4.4479	5.7214	0.9565	2.3158	2.3158	3.4571	3.4571	4.6343	4.6343	6.5979	5.9170	5.9170

picture of 1-Butanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.746	C1	C2	H8	108.462
C1	C2	H9	108.462	C1	O5	H15	107.562
C2	C1	O5	107.646	C2	C1	H6	109.659
C2	C1	H7	109.659	C2	C3	C4	112.591
C2	C3	H10	109.464	C2	C3	H11	109.464
C3	C2	H8	110.085	C3	C2	H9	110.085
C3	C4	H12	111.258	C3	C4	H13	110.962
C3	C4	H14	110.962	C4	C3	H10	109.403
C4	C3	H11	109.403	O5	C1	H6	110.979
O5	C1	H7	110.979	H6	C1	H7	107.914
H8	C2	H9	106.804	H10	C3	H11	106.321
H12	C4	H13	107.911	H12	C4	H14	107.911
H13	C4	H14	107.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.002
2	C	-0.259
3	C	-0.264
4	C	-0.315
5	O	-0.407
6	H	0.092
7	H	0.092
8	H	0.124
9	H	0.124
10	H	0.114
11	H	0.114
12	H	0.117
13	H	0.114
14	H	0.114
15	H	0.243

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

	x	y	z	Total
	0.326	-1.540	0.000	1.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.235	-3.468	0.000
y	-3.468	-34.961	0.000
z	0.000	0.000	-33.036

Traceless
	x	y	z
x	4.764	-3.468	0.000
y	-3.468	-3.825	0.000
z	0.000	0.000	-0.939

Polar
3z²-r²	-1.878
x²-y²	5.726
xy	-3.468
xz	0.000
yz	0.000

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

	x	y	z
x	8.841	0.023	0.000
y	0.023	7.161	0.000
z	0.000	0.000	6.686

<r²> (average value of r²) Å²

<r²>	186.211
(<r²>)^1/2	13.646

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-233.660184
Energy at 298.15K	-233.671471
HF Energy	-233.660184
Nuclear repulsion energy	188.356892

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3935	3764	34.26
2	A	3122	2986	66.66
3	A	3119	2983	50.52
4	A	3100	2965	0.04
5	A	3083	2949	29.22
6	A	3047	2914	83.18
7	A	3041	2909	15.40
8	A	3039	2907	25.12
9	A	3023	2891	41.84
10	A	2987	2857	67.68
11	A	1528	1461	4.26
12	A	1515	1449	7.20
13	A	1505	1439	7.91
14	A	1502	1437	2.26
15	A	1479	1414	5.06
16	A	1462	1399	2.27
17	A	1418	1356	2.45
18	A	1411	1350	1.75
19	A	1343	1285	6.58
20	A	1332	1274	4.64
21	A	1313	1255	32.72
22	A	1269	1214	9.02
23	A	1245	1191	19.40
24	A	1167	1117	5.07
25	A	1146	1096	12.92
26	A	1101	1053	53.68
27	A	1060	1014	15.52
28	A	985	942	4.09
29	A	982	939	1.55
30	A	865	827	6.54
31	A	846	810	3.60
32	A	752	719	0.95
33	A	517	494	10.42
34	A	353	338	2.25
35	A	287	274	64.65
36	A	252	241	7.36
37	A	235	225	50.70
38	A	152	145	6.39
39	A	89	85	0.55

Unscaled Zero Point Vibrational Energy (zpe) 30302.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28984.2 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 wB97X-D/6-311G**

A	B	C
0.41539	0.07969	0.07356

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.442	0.515	0.224
C2	0.005	0.706	-0.223
C3	-0.951	-0.334	0.357
C4	-2.385	-0.150	-0.134
O5	1.891	-0.737	-0.257
H6	2.057	1.337	-0.169
H7	1.488	0.559	1.323
H8	-0.320	1.712	0.065
H9	-0.023	0.661	-1.318
H10	-0.924	-0.273	1.451
H11	-0.589	-1.331	0.090
H12	-3.051	-0.905	0.293
H13	-2.775	0.835	0.143
H14	-2.440	-0.235	-1.223
H15	2.784	-0.881	0.053

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5168	2.5423	3.9006	1.4154	1.0996	1.1010	2.1356	2.1317	2.7796	2.7476	4.7120	4.2290	4.2103	1.9445
C2	1.5168		1.5269	2.5402	2.3751	2.1477	2.1477	1.0966	1.0957	2.1510	2.1443	3.4925	2.8065	2.8041	3.2118
C3	2.5423	1.5269		1.5269	2.9352	3.4811	2.7712	2.1614	2.1580	1.0966	1.0930	2.1769	2.1768	2.1733	3.7863
C4	3.9006	2.5402	1.5269		4.3181	4.6846	4.1981	2.7880	2.7643	2.1587	2.1611	1.0930	1.0946	1.0942	5.2234
O5	1.4154	2.3751	2.9352	4.3181		2.0833	2.0837	3.3157	2.5971	3.3257	2.5735	4.9752	4.9396	4.4660	0.9557
H6	1.0996	2.1477	3.4811	4.6846	2.0833		1.7770	2.4177	2.4701	3.7562	3.7665	5.5972	4.8676	4.8793	2.3453
H7	1.1010	2.1477	2.7712	4.1981	2.0837	1.7770		2.4858	3.0444	2.5550	3.0668	4.8787	4.4312	4.7480	2.3170
H8	2.1356	1.0966	2.1614	2.7880	3.3157	2.4177	2.4858		1.7626	2.4957	3.0551	3.7891	2.6079	3.1542	4.0447
H9	2.1317	1.0957	2.1580	2.7643	2.5971	2.4701	3.0444	1.7626		3.0586	2.5043	3.7705	3.1204	2.5801	3.4836
H10	2.7796	2.1510	1.0966	2.1587	3.3257	3.7562	2.5550	2.4957	3.0586		1.7559	2.5021	2.5223	3.0742	4.0091
H11	2.7476	2.1443	1.0930	2.1611	2.5735	3.7665	3.0668	3.0551	2.5043	1.7559		2.5067	3.0772	2.5202	3.4024
H12	4.7120	3.4925	2.1769	1.0930	4.9752	5.5972	4.8787	3.7891	3.7705	2.5021	2.5067		1.7675	1.7664	5.8392
H13	4.2290	2.8065	2.1768	1.0946	4.9396	4.8676	4.4312	2.6079	3.1204	2.5223	3.0772	1.7675		1.7672	5.8177
H14	4.2103	2.8041	2.1733	1.0942	4.4660	4.8793	4.7480	3.1542	2.5801	3.0742	2.5202	1.7664	1.7672		5.4160
H15	1.9445	3.2118	3.7863	5.2234	0.9557	2.3453	2.3170	4.0447	3.4836	4.0091	3.4024	5.8392	5.8177	5.4160

picture of 1-Butanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.285	C1	C2	H8	108.539
C1	C2	H9	108.284	C1	O5	H15	108.635
C2	C1	O5	108.145	C2	C1	H6	109.307
C2	C1	H7	109.224	C2	C3	C4	112.567
C2	C3	H10	109.044	C2	C3	H11	108.725
C3	C2	H8	109.860	C3	C2	H9	109.639
C3	C4	H12	111.308	C3	C4	H13	111.205
C3	C4	H14	110.951	C4	C3	H10	109.651
C4	C3	H11	110.045	O5	C1	H6	111.243
O5	C1	H7	111.189	H6	C1	H7	107.706
H8	C2	H9	107.029	H10	C3	H11	106.624
H12	C4	H13	107.800	H12	C4	H14	107.722
H13	C4	H14	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.021
2	C	-0.263
3	C	-0.251
4	C	-0.317
5	O	-0.407
6	H	0.102
7	H	0.094
8	H	0.112
9	H	0.124
10	H	0.107
11	H	0.137
12	H	0.117
13	H	0.107
14	H	0.114
15	H	0.246

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

	x	y	z	Total
	1.002	0.801	0.920	1.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.367	0.184	1.912
y	0.184	-33.560	-0.595
z	1.912	-0.595	-33.575

Traceless
	x	y	z
x	5.201	0.184	1.912
y	0.184	-2.589	-0.595
z	1.912	-0.595	-2.612

Polar
3z²-r²	-5.224
x²-y²	5.194
xy	0.184
xz	1.912
yz	-0.595

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

	x	y	z
x	8.649	0.088	0.168
y	0.088	7.165	-0.035
z	0.168	-0.035	6.896

<r²> (average value of r²) Å²

<r²>	167.808
(<r²>)^1/2	12.954

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (1-Butanol)