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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-233.614055
Energy at 298.15K	-233.625066
HF Energy	-233.614055
Nuclear repulsion energy	184.458575

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3704	14.71
2	A'	3043	3001	46.64
3	A'	2977	2936	71.78
4	A'	2973	2931	20.06
5	A'	2959	2917	23.04
6	A'	2904	2864	63.93
7	A'	1495	1474	1.84
8	A'	1481	1460	4.88
9	A'	1468	1448	0.42
10	A'	1461	1441	0.17
11	A'	1423	1403	5.13
12	A'	1385	1365	1.83
13	A'	1363	1344	3.60
14	A'	1294	1276	15.14
15	A'	1225	1208	35.98
16	A'	1094	1078	0.41
17	A'	1040	1025	0.07
18	A'	1019	1004	99.17
19	A'	976	963	1.24
20	A'	890	877	14.48
21	A'	433	427	12.22
22	A'	390	384	0.20
23	A'	182	179	2.02
24	A"	3040	2998	78.59
25	A"	3018	2976	39.13
26	A"	2982	2941	4.66
27	A"	2929	2888	52.61
28	A"	1472	1452	6.17
29	A"	1306	1288	0.03
30	A"	1293	1275	0.91
31	A"	1224	1207	0.04
32	A"	1160	1144	1.44
33	A"	942	929	0.04
34	A"	802	791	0.81
35	A"	732	722	2.32
36	A"	255	251	96.36
37	A"	242	239	5.78
38	A"	108	107	0.89
39	A"	101	99	4.46

Unscaled Zero Point Vibrational Energy (zpe) 29418.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 29006.6 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 B97D3/cc-pVTZ

A	B	C
0.62516	0.06555	0.06207

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.355	0.000
C2	0.000	0.343	0.000
C3	-1.175	-0.638	0.000
C4	-2.534	0.065	0.000
O5	2.377	0.646	0.000
H6	1.436	-1.002	0.889
H7	1.436	-1.002	-0.889
H8	-0.058	0.996	0.880
H9	-0.058	0.996	-0.880
H10	-1.102	-1.294	0.878
H11	-1.102	-1.294	-0.878
H12	-3.358	-0.657	0.000
H13	-2.647	0.702	0.884
H14	-2.647	0.702	-0.884
H15	3.230	0.196	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5208	2.5422	3.9081	1.4331	1.1028	1.1028	2.1411	2.1411	2.7705	2.7705	4.7193	4.2288	4.2288	1.9575
C2	1.5208		1.5306	2.5494	2.3963	2.1584	2.1584	1.0973	1.0973	2.1602	2.1602	3.5037	2.8134	2.8134	3.2331
C3	2.5422	1.5306		1.5302	3.7771	2.7815	2.7815	2.1662	2.1662	1.0984	1.0984	2.1834	2.1783	2.1783	4.4830
C4	3.9081	2.5494	1.5302		4.9455	4.2055	4.2055	2.7881	2.7881	2.1603	2.1603	1.0951	1.0959	1.0959	5.7654
O5	1.4331	2.3963	3.7771	4.9455		2.0960	2.0960	2.6125	2.6125	4.0797	4.0797	5.8813	5.1011	5.1011	0.9642
H6	1.1028	2.1584	2.7815	4.2055	2.0960		1.7780	2.4942	3.0577	2.5549	3.1063	4.8876	4.4236	4.7657	2.3335
H7	1.1028	2.1584	2.7815	4.2055	2.0960	1.7780		3.0577	2.4942	3.1063	2.5549	4.8876	4.7657	4.4236	2.3335
H8	2.1411	1.0973	2.1662	2.7881	2.6125	2.4942	3.0577		1.7596	2.5173	3.0702	3.7943	2.6053	3.1462	3.4960
H9	2.1411	1.0973	2.1662	2.7881	2.6125	3.0577	2.4942	1.7596		3.0702	2.5173	3.7943	3.1462	2.6053	3.4960
H10	2.7705	2.1602	1.0984	2.1603	4.0797	2.5549	3.1063	2.5173	3.0702		1.7558	2.5031	2.5242	3.0783	4.6649
H11	2.7705	2.1602	1.0984	2.1603	4.0797	3.1063	2.5549	3.0702	2.5173	1.7558		2.5031	3.0783	2.5242	4.6649
H12	4.7193	3.5037	2.1834	1.0951	5.8813	4.8876	4.8876	3.7943	3.7943	2.5031	2.5031		1.7706	1.7706	6.6429
H13	4.2288	2.8134	2.1783	1.0959	5.1011	4.4236	4.7657	2.6053	3.1462	2.5242	3.0783	1.7706		1.7681	5.9640
H14	4.2288	2.8134	2.1783	1.0959	5.1011	4.7657	4.4236	3.1462	2.6053	3.0783	2.5242	1.7706	1.7681		5.9640
H15	1.9575	3.2331	4.4830	5.7654	0.9642	2.3335	2.3335	3.4960	3.4960	4.6649	4.6649	6.6429	5.9640	5.9640

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	112.809	C1	C2	H8	108.641
C1	C2	H9	108.641	C1	O5	H15	107.831
C2	C1	O5	108.164	C2	C1	H6	109.676
C2	C1	H7	109.676	C2	C3	C4	112.749
C2	C3	H10	109.416	C2	C3	H11	109.416
C3	C2	H8	109.954	C3	C2	H9	109.954
C3	C4	H12	111.386	C3	C4	H13	111.030
C3	C4	H14	111.030	C4	C3	H10	109.436
C4	C3	H11	109.436	O5	C1	H6	110.902
O5	C1	H7	110.902	H6	C1	H7	107.515
H8	C2	H9	106.640	H10	C3	H11	106.173
H12	C4	H13	107.830	H12	C4	H14	107.830
H13	C4	H14	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.035
2	C	-0.102
3	C	-0.124
4	C	-0.264
5	O	-0.322
6	H	0.037
7	H	0.037
8	H	0.071
9	H	0.071
10	H	0.066
11	H	0.066
12	H	0.083
13	H	0.080
14	H	0.080
15	H	0.187

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

	x	y	z	Total
	0.225	-1.421	0.000	1.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.014	-3.307	0.000
y	-3.307	-35.002	0.000
z	0.000	0.000	-33.259

Traceless
	x	y	z
x	4.117	-3.307	0.000
y	-3.307	-3.365	0.000
z	0.000	0.000	-0.751

Polar
3z²-r²	-1.503
x²-y²	4.988
xy	-3.307
xz	0.000
yz	0.000

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

	x	y	z
x	10.027	0.031	0.000
y	0.031	7.855	0.000
z	0.000	0.000	7.246

<r²> (average value of r²) Å²

<r²>	188.013
(<r²>)^1/2	13.712

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-233.614356
Energy at 298.15K	-233.625440
HF Energy	-233.614356
Nuclear repulsion energy	187.303868

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3707	17.72
2	A	3042	3000	58.06
3	A	3040	2998	72.31
4	A	3018	2976	1.32
5	A	3000	2958	33.47
6	A	2972	2930	71.87
7	A	2968	2926	36.15
8	A	2962	2920	9.70
9	A	2935	2894	52.92
10	A	2908	2867	74.33
11	A	1487	1467	3.43
12	A	1482	1461	4.47
13	A	1473	1453	6.16
14	A	1467	1447	1.06
15	A	1446	1426	2.92
16	A	1416	1396	5.73
17	A	1386	1367	1.48
18	A	1370	1351	0.59
19	A	1314	1296	2.49
20	A	1307	1289	4.01
21	A	1279	1261	24.20
22	A	1229	1212	3.80
23	A	1215	1198	20.12
24	A	1134	1118	3.41
25	A	1100	1084	1.12
26	A	1046	1031	42.19
27	A	1010	996	35.31
28	A	960	947	4.83
29	A	944	931	7.81
30	A	837	825	11.69
31	A	820	809	1.59
32	A	732	722	0.79
33	A	500	493	9.36
34	A	341	337	2.16
35	A	267	264	18.78
36	A	242	238	2.46
37	A	210	207	78.07
38	A	140	138	7.67
39	A	84	83	0.74

Unscaled Zero Point Vibrational Energy (zpe) 29421.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 29010.0 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 B97D3/cc-pVTZ

A	B	C
0.41669	0.07820	0.07236

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.522	0.231
C2	0.001	0.694	-0.231
C3	-0.968	-0.332	0.364
C4	-2.402	-0.152	-0.137
O5	1.929	-0.734	-0.264
H6	2.056	1.353	-0.149
H7	1.483	0.548	1.332
H8	-0.325	1.709	0.036
H9	-0.023	0.635	-1.327
H10	-0.946	-0.250	1.460
H11	-0.610	-1.339	0.123
H12	-3.077	-0.892	0.305
H13	-2.787	0.843	0.112
H14	-2.454	-0.263	-1.226
H15	2.819	-0.862	0.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5214	2.5580	3.9176	1.4350	1.1018	1.1029	2.1360	2.1400	2.7929	2.7703	4.7336	4.2411	4.2309	1.9596
C2	1.5214		1.5315	2.5489	2.3999	2.1594	2.1593	1.0986	1.0979	2.1556	2.1521	3.5038	2.8128	2.8163	3.2353
C3	2.5580	1.5315		1.5298	2.9911	3.4989	2.7780	2.1653	2.1649	1.0988	1.0949	2.1832	2.1810	2.1780	3.8342
C4	3.9176	2.5489	1.5298		4.3715	4.7045	4.2119	2.7945	2.7736	2.1627	2.1646	1.0951	1.0966	1.0962	5.2736
O5	1.4350	2.3999	2.9911	4.3715		2.0932	2.0952	3.3372	2.6102	3.3872	2.6388	5.0409	4.9872	4.5120	0.9639
H6	1.1018	2.1594	3.4989	4.7045	2.0932		1.7806	2.4140	2.4947	3.7641	3.7977	5.6204	4.8765	4.9097	2.3546
H7	1.1029	2.1593	2.7780	4.2119	2.0952	1.7806		2.5093	3.0574	2.5601	3.0661	4.8909	4.4509	4.7647	2.3102
H8	2.1360	1.0986	2.1653	2.7945	3.3372	2.4140	2.5093		1.7616	2.5003	3.0624	3.7967	2.6113	3.1648	4.0621
H9	2.1400	1.0979	2.1649	2.7736	2.6102	2.4947	3.0574	1.7616		3.0660	2.5183	3.7845	3.1232	2.5931	3.5082
H10	2.7929	2.1556	1.0988	2.1627	3.3872	3.7641	2.5601	2.5003	3.0660		1.7562	2.5068	2.5299	3.0803	4.0560
H11	2.7703	2.1521	1.0949	2.1646	2.6388	3.7977	3.0661	3.0624	2.5183	1.7562		2.5137	3.0826	2.5256	3.4624
H12	4.7336	3.5038	2.1832	1.0951	5.0409	5.6204	4.8909	3.7967	3.7845	2.5068	2.5137		1.7703	1.7695	5.9005
H13	4.2411	2.8128	2.1810	1.0966	4.9872	4.8765	4.4509	2.6113	3.1232	2.5299	3.0826	1.7703		1.7684	5.8603
H14	4.2309	2.8163	2.1780	1.0962	4.5120	4.9097	4.7647	3.1648	2.5931	3.0803	2.5256	1.7695	1.7684		5.4661
H15	1.9596	3.2353	3.8342	5.2736	0.9639	2.3546	2.3102	4.0621	3.5082	4.0560	3.4624	5.9005	5.8603	5.4661

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	113.759	C1	C2	H8	108.206
C1	C2	H9	108.476	C1	O5	H15	108.946
C2	C1	O5	108.750	C2	C1	H6	109.233
C2	C1	H7	109.221	C2	C3	C4	112.707
C2	C3	H10	108.991	C2	C3	H11	108.959
C3	C2	H8	109.642	C3	C2	H9	109.709
C3	C4	H12	111.395	C3	C4	H13	111.216
C3	C4	H14	110.994	C4	C3	H10	109.590
C4	C3	H11	109.918	O5	C1	H6	111.072
O5	C1	H7	111.151	H6	C1	H7	107.378
H8	C2	H9	106.804	H10	C3	H11	106.479
H12	C4	H13	107.767	H12	C4	H14	107.719
H13	C4	H14	107.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	-0.104
3	C	-0.105
4	C	-0.266
5	O	-0.328
6	H	0.050
7	H	0.038
8	H	0.063
9	H	0.065
10	H	0.058
11	H	0.081
12	H	0.082
13	H	0.073
14	H	0.079
15	H	0.190

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

	x	y	z	Total
	0.844	0.756	0.856	1.420
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.169	0.226	1.840
y	0.226	-33.808	-0.520
z	1.840	-0.520	-33.753

Traceless
	x	y	z
x	4.611	0.226	1.840
y	0.226	-2.347	-0.520
z	1.840	-0.520	-2.264

Polar
3z²-r²	-4.529
x²-y²	4.639
xy	0.226
xz	1.840
yz	-0.520

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

	x	y	z
x	9.732	0.105	0.199
y	0.105	7.861	-0.042
z	0.199	-0.042	7.499

<r²> (average value of r²) Å²

<r²>	170.271
(<r²>)^1/2	13.049

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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