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/cc-pVTZ

	hartrees
Energy at 0K	-233.683021
Energy at 298.15K	-233.693962
HF Energy	-233.683021
Nuclear repulsion energy	185.579412

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3917	3745	30.98
2	A'	3131	2993	36.94
3	A'	3053	2918	58.55
4	A'	3051	2916	19.43
5	A'	3039	2905	19.73
6	A'	2991	2859	56.16
7	A'	1520	1453	2.91
8	A'	1504	1438	6.30
9	A'	1494	1429	1.23
10	A'	1488	1423	0.08
11	A'	1467	1403	4.45
12	A'	1422	1360	3.41
13	A'	1405	1343	3.58
14	A'	1325	1267	22.46
15	A'	1259	1203	38.88
16	A'	1132	1082	7.91
17	A'	1095	1047	73.30
18	A'	1077	1030	17.40
19	A'	1018	973	0.51
20	A'	920	879	12.84
21	A'	447	427	12.31
22	A'	402	384	0.10
23	A'	187	179	2.18
24	A"	3123	2986	59.09
25	A"	3098	2962	41.54
26	A"	3067	2932	3.11
27	A"	3022	2889	43.27
28	A"	1507	1441	7.67
29	A"	1334	1276	0.00
30	A"	1328	1269	0.71
31	A"	1255	1199	0.18
32	A"	1186	1134	1.81
33	A"	962	919	0.05
34	A"	816	781	1.04
35	A"	733	701	2.26
36	A"	255	243	108.36
37	A"	222	212	2.97
38	A"	102	98	0.22
39	A"	30	28	5.72

Unscaled Zero Point Vibrational Energy (zpe) 30191.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 28862.6 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 wB97X-D/cc-pVTZ

A	B	C
0.63266	0.06636	0.06285

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	-0.348	0.000
C2	0.000	0.342	0.000
C3	-1.161	-0.643	0.000
C4	-2.516	0.052	0.000
O5	2.349	0.654	0.000
H6	1.435	-0.987	0.886
H7	1.435	-0.987	-0.886
H8	-0.059	0.991	0.877
H9	-0.059	0.991	-0.877
H10	-1.087	-1.294	0.875
H11	-1.087	-1.294	-0.875
H12	-3.330	-0.671	0.000
H13	-2.629	0.686	0.881
H14	-2.629	0.686	-0.881
H15	3.202	0.221	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5121	2.5244	3.8820	1.4181	1.0964	1.0964	2.1296	2.1296	2.7533	2.7533	4.6874	4.2004	4.2004	1.9413
C2	1.5121		1.5223	2.5321	2.3700	2.1474	2.1474	1.0926	1.0926	2.1502	2.1502	3.4810	2.7939	2.7939	3.2042
C3	2.5244	1.5223		1.5222	3.7425	2.7652	2.7652	2.1566	2.1566	1.0934	1.0934	2.1692	2.1669	2.1669	4.4479
C4	3.8820	2.5321	1.5222		4.9019	4.1804	4.1804	2.7716	2.7716	2.1492	2.1492	1.0899	1.0911	1.0911	5.7200
O5	1.4181	2.3700	3.7425	4.9019		2.0773	2.0773	2.5854	2.5854	4.0461	4.0461	5.8323	5.0556	5.0556	0.9564
H6	1.0964	2.1474	2.7652	4.1804	2.0773		1.7720	2.4794	3.0422	2.5411	3.0916	4.8576	4.3952	4.7371	2.3165
H7	1.0964	2.1474	2.7652	4.1804	2.0773	1.7720		3.0422	2.4794	3.0916	2.5411	4.8576	4.7371	4.3952	2.3165
H8	2.1296	1.0926	2.1566	2.7716	2.5854	2.4794	3.0422		1.7538	2.5053	3.0571	3.7723	2.5874	3.1281	3.4639
H9	2.1296	1.0926	2.1566	2.7716	2.5854	3.0422	2.4794	1.7538		3.0571	2.5053	3.7723	3.1281	2.5874	3.4639
H10	2.7533	2.1502	1.0934	2.1492	4.0461	2.5411	3.0916	2.5053	3.0571		1.7501	2.4870	2.5095	3.0629	4.6322
H11	2.7533	2.1502	1.0934	2.1492	4.0461	3.0916	2.5411	3.0571	2.5053	1.7501		2.4870	3.0629	2.5095	4.6322
H12	4.6874	3.4810	2.1692	1.0899	5.8323	4.8576	4.8576	3.7723	3.7723	2.4870	2.4870		1.7638	1.7638	6.5930
H13	4.2004	2.7939	2.1669	1.0911	5.0556	4.3952	4.7371	2.5874	3.1281	2.5095	3.0629	1.7638		1.7621	5.9153
H14	4.2004	2.7939	2.1669	1.0911	5.0556	4.7371	4.3952	3.1281	2.5874	3.0629	2.5095	1.7638	1.7621		5.9153
H15	1.9413	3.2042	4.4479	5.7200	0.9564	2.3165	2.3165	3.4639	3.4639	4.6322	4.6322	6.5930	5.9153	5.9153

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	112.593	C1	C2	H8	108.619
C1	C2	H9	108.619	C1	O5	H15	108.111
C2	C1	O5	107.921	C2	C1	H6	109.793
C2	C1	H7	109.793	C2	C3	C4	112.545
C2	C3	H10	109.479	C2	C3	H11	109.479
C3	C2	H8	110.035	C3	C2	H9	110.035
C3	C4	H12	111.211	C3	C4	H13	110.951
C3	C4	H14	110.951	C4	C3	H10	109.414
C4	C3	H11	109.414	O5	C1	H6	110.760
O5	C1	H7	110.760	H6	C1	H7	107.815
H8	C2	H9	106.753	H10	C3	H11	106.316
H12	C4	H13	107.941	H12	C4	H14	107.941
H13	C4	H14	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.032
2	C	-0.159
3	C	-0.172
4	C	-0.276
5	O	-0.322
6	H	0.047
7	H	0.047
8	H	0.093
9	H	0.093
10	H	0.085
11	H	0.085
12	H	0.092
13	H	0.086
14	H	0.086
15	H	0.183

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

	x	y	z	Total
	0.247	-1.482	0.000	1.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.542	-3.384	0.000
y	-3.384	-34.819	0.000
z	0.000	0.000	-32.978

Traceless
	x	y	z
x	4.356	-3.384	0.000
y	-3.384	-3.559	0.000
z	0.000	0.000	-0.798

Polar
3z²-r²	-1.596
x²-y²	5.277
xy	-3.384
xz	0.000
yz	0.000

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

	x	y	z
x	9.409	0.029	0.000
y	0.029	7.574	0.000
z	0.000	0.000	7.031

<r²> (average value of r²) Å²

<r²>	185.801
(<r²>)^1/2	13.631

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-233.683401
Energy at 298.15K	-233.694640
HF Energy	-233.683401
Nuclear repulsion energy	188.501224

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3922	3749	33.66
2	A	3124	2986	54.49
3	A	3121	2984	53.75
4	A	3102	2965	0.80
5	A	3084	2948	25.75
6	A	3052	2918	80.78
7	A	3046	2912	21.60
8	A	3044	2910	15.35
9	A	3029	2896	32.04
10	A	2996	2864	63.14
11	A	1525	1458	3.99
12	A	1518	1451	6.52
13	A	1506	1440	7.00
14	A	1504	1438	1.99
15	A	1481	1416	4.08
16	A	1455	1391	4.76
17	A	1416	1354	2.93
18	A	1407	1345	0.46
19	A	1337	1279	5.90
20	A	1331	1272	3.81
21	A	1306	1248	28.21
22	A	1264	1208	7.97
23	A	1244	1190	18.92
24	A	1167	1116	4.44
25	A	1144	1094	13.38
26	A	1095	1047	53.50
27	A	1058	1011	17.19
28	A	982	939	4.72
29	A	979	936	1.82
30	A	861	824	6.01
31	A	844	807	3.11
32	A	750	717	0.97
33	A	515	492	9.57
34	A	351	335	2.27
35	A	277	265	39.08
36	A	252	241	11.31
37	A	226	216	60.50
38	A	142	135	6.41
39	A	87	83	0.55

Unscaled Zero Point Vibrational Energy (zpe) 30271.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 28939.2 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/cc-pVTZ

A	B	C
0.42024	0.07936	0.07343

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.435	0.514	0.228
C2	0.001	0.697	-0.226
C3	-0.955	-0.338	0.355
C4	-2.386	-0.148	-0.133
O5	1.906	-0.728	-0.258
H6	2.045	1.341	-0.154
H7	1.477	0.549	1.325
H8	-0.325	1.702	0.059
H9	-0.025	0.652	-1.317
H10	-0.927	-0.277	1.446
H11	-0.601	-1.335	0.089
H12	-3.053	-0.897	0.294
H13	-2.769	0.836	0.143
H14	-2.442	-0.233	-1.220
H15	2.799	-0.868	0.052

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5154	2.5407	3.8948	1.4147	1.0964	1.0978	2.1299	2.1309	2.7733	2.7538	4.7053	4.2173	4.2061	1.9499
C2	1.5154		1.5242	2.5340	2.3794	2.1444	2.1461	1.0936	1.0930	2.1463	2.1427	3.4842	2.7979	2.7973	3.2181
C3	2.5407	1.5242		1.5237	2.9515	3.4757	2.7649	2.1550	2.1542	1.0936	1.0903	2.1721	2.1714	2.1684	3.8030
C4	3.8948	2.5340	1.5237		4.3326	4.6748	4.1876	2.7757	2.7596	2.1535	2.1550	1.0902	1.0917	1.0913	5.2378
O5	1.4147	2.3794	2.9515	4.3326		2.0766	2.0783	3.3137	2.5991	3.3370	2.6024	4.9923	4.9459	4.4808	0.9555
H6	1.0964	2.1444	3.4757	4.6748	2.0766		1.7709	2.4071	2.4731	3.7437	3.7712	5.5860	4.8497	4.8739	2.3435
H7	1.0978	2.1461	2.7649	4.1876	2.0783	1.7709		2.4857	3.0413	2.5456	3.0649	4.8660	4.4172	4.7383	2.3184
H8	2.1299	1.0936	2.1550	2.7757	3.3137	2.4071	2.4857		1.7572	2.4898	3.0488	3.7748	2.5938	3.1404	4.0451
H9	2.1309	1.0930	2.1542	2.7596	2.5991	2.4731	3.0413	1.7572		3.0519	2.5013	3.7634	3.1136	2.5761	3.4871
H10	2.7733	2.1463	1.0936	2.1535	3.3370	3.7437	2.5456	2.4898	3.0519		1.7512	2.4960	2.5158	3.0665	4.0223
H11	2.7538	2.1427	1.0903	2.1550	2.6024	3.7712	3.0649	3.0488	2.5013	1.7512		2.4992	3.0687	2.5135	3.4317
H12	4.7053	3.4842	2.1721	1.0902	4.9923	5.5860	4.8660	3.7748	3.7634	2.4960	2.4992		1.7631	1.7619	5.8568
H13	4.2173	2.7979	2.1714	1.0917	4.9459	4.8497	4.4172	2.5938	3.1136	2.5158	3.0687	1.7631		1.7626	5.8236
H14	4.2061	2.7973	2.1684	1.0913	4.4808	4.8739	4.7383	3.1404	2.5761	3.0665	2.5135	1.7619	1.7626		5.4305
H15	1.9499	3.2181	3.8030	5.2378	0.9555	2.3435	2.3184	4.0451	3.4871	4.0223	3.4317	5.8568	5.8236	5.4305

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	113.412	C1	C2	H8	108.367
C1	C2	H9	108.476	C1	O5	H15	109.173
C2	C1	O5	108.543	C2	C1	H6	109.335
C2	C1	H7	109.384	C2	C3	C4	112.478
C2	C3	H10	109.036	C2	C3	H11	108.945
C3	C2	H8	109.720	C3	C2	H9	109.688
C3	C4	H12	111.315	C3	C4	H13	111.174
C3	C4	H14	110.954	C4	C3	H10	109.637
C4	C3	H11	109.945	O5	C1	H6	110.940
O5	C1	H7	110.990	H6	C1	H7	107.626
H8	C2	H9	106.964	H10	C3	H11	106.623
H12	C4	H13	107.816	H12	C4	H14	107.731
H13	C4	H14	107.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.015
2	C	-0.168
3	C	-0.156
4	C	-0.278
5	O	-0.329
6	H	0.062
7	H	0.052
8	H	0.088
9	H	0.091
10	H	0.079
11	H	0.102
12	H	0.092
13	H	0.080
14	H	0.086
15	H	0.186

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

	x	y	z	Total
	0.895	0.791	0.882	1.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.645	0.236	1.845
y	0.236	-33.533	-0.532
z	1.845	-0.532	-33.514

Traceless
	x	y	z
x	4.879	0.236	1.845
y	0.236	-2.454	-0.532
z	1.845	-0.532	-2.425

Polar
3z²-r²	-4.850
x²-y²	4.888
xy	0.236
xz	1.845
yz	-0.532

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

	x	y	z
x	9.192	0.090	0.176
y	0.090	7.558	-0.036
z	0.176	-0.036	7.261

<r²> (average value of r²) Å²

<r²>	168.011
(<r²>)^1/2	12.962

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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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