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 B3LYP/STO-3G

	hartrees
Energy at 0K	-191.878278
Energy at 298.15K	-191.886966
Nuclear repulsion energy	127.509928

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3288	46.47
2	A'	3480	3106	2.00
3	A'	3345	2985	3.29
4	A'	3311	2955	2.75
5	A'	3223	2876	16.52
6	A'	1699	1516	3.02
7	A'	1689	1507	0.91
8	A'	1668	1489	0.92
9	A'	1611	1438	4.44
10	A'	1578	1408	0.53
11	A'	1489	1329	2.67
12	A'	1374	1226	26.62
13	A'	1189	1061	1.02
14	A'	1136	1014	10.74
15	A'	1116	996	0.94
16	A'	954	852	5.69
17	A'	443	396	3.34
18	A'	274	244	3.19
19	A"	3480	3106	4.19
20	A"	3450	3079	1.62
21	A"	3321	2964	21.45
22	A"	1690	1508	3.82
23	A"	1411	1259	0.26
24	A"	1351	1206	0.53
25	A"	1223	1092	1.80
26	A"	969	865	2.53
27	A"	809	722	2.43
28	A"	335	299	64.44
29	A"	228	203	1.01
30	A"	102	91	1.95

Unscaled Zero Point Vibrational Energy (zpe) 25816.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 23038.5 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 B3LYP/STO-3G

A	B	C
0.84568	0.12152	0.11313

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.474	1.260	0.000
C2	0.000	0.764	0.000
C3	0.093	-0.796	0.000
O4	1.520	-1.156	0.000
H5	-1.510	2.360	0.000
H6	-2.007	0.897	0.892
H7	-2.007	0.897	-0.892
H8	0.526	1.151	0.890
H9	0.526	1.151	-0.890
H10	-0.436	-1.195	0.897
H11	-0.436	-1.195	-0.897
H12	1.469	-2.184	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5553	2.5851	3.8477	1.1007	1.1009	1.1009	2.1916	2.1916	2.8120	2.8120	4.5299
C2	1.5553		1.5625	2.4493	2.1972	2.2007	2.2007	1.1036	1.1036	2.1983	2.1983	3.2935
C3	2.5851	1.5625		1.4717	3.5397	2.8415	2.8415	2.1838	2.1838	1.1158	1.1158	1.9541
O4	3.8477	2.4493	1.4717		4.6420	4.1780	4.1780	2.6656	2.6656	2.1528	2.1528	1.0287
H5	1.1007	2.1972	3.5397	4.6420		1.7843	1.7843	2.5294	2.5294	3.8203	3.8203	5.4332
H6	1.1009	2.2007	2.8415	4.1780	1.7843		1.7843	2.5458	3.1074	2.6159	3.1694	4.7296
H7	1.1009	2.2007	2.8415	4.1780	1.7843	1.7843		3.1074	2.5458	3.1694	2.6159	4.7296
H8	2.1916	1.1036	2.1838	2.6656	2.5294	2.5458	3.1074		1.7796	2.5356	3.1020	3.5782
H9	2.1916	1.1036	2.1838	2.6656	2.5294	3.1074	2.5458	1.7796		3.1020	2.5356	3.5782
H10	2.8120	2.1983	1.1158	2.1528	3.8203	2.6159	3.1694	2.5356	3.1020		1.7946	2.3265
H11	2.8120	2.1983	1.1158	2.1528	3.8203	3.1694	2.6159	3.1020	2.5356	1.7946		2.3265
H12	4.5299	3.2935	1.9541	1.0287	5.4332	4.7296	4.7296	3.5782	3.5782	2.3265	2.3265

picture of 1-Propanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.020	C1	C2	H8	109.856
C1	C2	H9	109.856	C2	C1	H5	110.466
C2	C1	H6	110.726	C2	C1	H7	110.726
C2	C3	O4	107.616	C2	C3	H10	109.185
C2	C3	H11	109.185	C3	C2	H8	108.766
C3	C2	H9	108.766	C3	O4	H12	101.320
O4	C3	H10	111.878	O4	C3	H11	111.878
H5	C1	H6	108.283	H5	C1	H7	108.283
H6	C1	H7	108.270	H8	C2	H9	107.459
H10	C3	H11	107.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	C	-0.132
3	C	-0.049
4	O	-0.245
5	H	0.075
6	H	0.072
7	H	0.072
8	H	0.075
9	H	0.075
10	H	0.058
11	H	0.058
12	H	0.161

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

	x	y	z	Total
	-1.026	-0.764	0.000	1.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.897	-0.313	0.000
y	-0.313	-20.984	0.000
z	0.000	0.000	-24.430

Traceless
	x	y	z
x	-4.190	-0.313	0.000
y	-0.313	4.679	0.000
z	0.000	0.000	-0.490

Polar
3z²-r²	-0.979
x²-y²	-5.913
xy	-0.313
xz	0.000
yz	0.000

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

	x	y	z
x	3.057	-0.479	0.000
y	-0.479	3.371	0.000
z	0.000	0.000	2.406

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-191.878327
Energy at 298.15K
HF Energy	-191.878327
Nuclear repulsion energy	129.933969

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3688	3291	46.77	58.51	0.30	0.46
2	A	3485	3110	1.61	15.81	0.74	0.85
3	A	3479	3105	3.30	25.99	0.73	0.84
4	A	3446	3075	1.95	40.34	0.75	0.86
5	A	3341	2982	7.44	33.21	0.11	0.20
6	A	3320	2963	17.06	36.56	0.74	0.85
7	A	3311	2955	3.52	44.88	0.02	0.05
8	A	3223	2876	17.21	40.52	0.14	0.24
9	A	1696	1513	2.56	7.73	0.74	0.85
10	A	1686	1504	2.32	3.26	0.75	0.85
11	A	1681	1501	4.52	21.90	0.75	0.86
12	A	1659	1481	0.38	22.07	0.75	0.86
13	A	1611	1437	5.37	3.35	0.66	0.79
14	A	1572	1403	0.54	5.72	0.73	0.85
15	A	1500	1338	7.55	1.20	0.75	0.86
16	A	1439	1284	16.72	18.22	0.75	0.86
17	A	1372	1224	7.75	7.18	0.73	0.85
18	A	1327	1184	2.01	12.70	0.71	0.83
19	A	1214	1083	1.07	3.70	0.47	0.64
20	A	1205	1075	1.64	2.01	0.70	0.82
21	A	1146	1022	9.77	5.21	0.70	0.82
22	A	1061	947	10.86	4.26	0.68	0.81
23	A	994	887	2.41	0.86	0.65	0.79
24	A	923	824	1.71	9.01	0.19	0.32
25	A	830	740	2.23	0.56	0.44	0.61
26	A	475	424	3.25	0.26	0.66	0.80
27	A	344	307	40.93	5.39	0.75	0.86
28	A	293	261	25.70	3.29	0.72	0.84
29	A	202	181	1.37	0.07	0.67	0.80
30	A	118	106	3.08	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25819.2 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 23041.0 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 B3LYP/STO-3G

A	B	C
0.45579	0.16557	0.13918

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.554	-0.534	0.141
C2	-0.660	0.658	-0.301
C3	0.782	0.564	0.294
O4	1.402	-0.665	-0.227
H5	-2.545	-0.473	-0.334
H6	-1.691	-0.533	1.233
H7	-1.083	-1.485	-0.149
H8	-0.587	0.677	-1.402
H9	-1.113	1.612	0.021
H10	0.720	0.557	1.408
H11	1.358	1.474	0.001
H12	2.321	-0.638	0.233

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5545	2.5856	2.9816	1.1007	1.1008	1.1005	2.1875	2.1944	2.8230	3.5398	3.8781
C2	1.5545		1.5629	2.4513	2.1986	2.1996	2.1902	1.1038	1.1041	2.1995	2.1974	3.2948
C3	2.5856	1.5629		1.4716	3.5409	2.8641	2.8056	2.1824	2.1832	1.1157	1.1160	1.9540
O4	2.9816	2.4513	1.4716		3.9530	3.4228	2.6175	2.6718	3.4021	2.1515	2.1512	1.0285
H5	1.1007	2.1986	3.5409	3.9530		1.7859	1.7883	2.5098	2.5541	3.8419	4.3743	4.9023
H6	1.1008	2.1996	2.8641	3.4228	1.7859		1.7851	3.1036	2.5316	2.6527	3.8530	4.1370
H7	1.1005	2.1902	2.8056	2.6175	1.7883	1.7851		2.5482	3.1024	3.1379	3.8385	3.5289
H8	2.1875	1.1038	2.1824	2.6718	2.5098	3.1036	2.5482		1.7824	3.1017	2.5267	3.5862
H9	2.1944	1.1041	2.1832	3.4021	2.5541	2.5316	3.1024	1.7824		2.5302	2.4754	4.1118
H10	2.8230	2.1995	1.1157	2.1515	3.8419	2.6527	3.1379	3.1017	2.5302		1.7963	2.3175
H11	3.5398	2.1974	1.1160	2.1512	4.3743	3.8530	3.8385	2.5267	2.4754	1.7963		2.3324
H12	3.8781	3.2948	1.9540	1.0285	4.9023	4.1370	3.5289	3.5862	4.1118	2.3175	2.3324

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.078	C1	C2	H8	109.582
C1	C2	H9	110.106	C2	C1	H5	110.627
C2	C1	H6	110.705	C2	C1	H7	109.987
C2	C3	O4	107.733	C2	C3	H10	109.258
C2	C3	H11	109.085	C3	C2	H8	108.628
C3	C2	H9	108.668	C3	O4	H12	101.331
O4	C3	H10	111.787	O4	C3	H11	111.741
H5	C1	H6	108.425	H5	C1	H7	108.661
H6	C1	H7	108.372	H8	C2	H9	107.664
H10	C3	H11	107.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.131
3	C	-0.049
4	O	-0.246
5	H	0.071
6	H	0.069
7	H	0.081
8	H	0.075
9	H	0.070
10	H	0.058
11	H	0.059
12	H	0.161

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

	x	y	z	Total
	0.527	0.824	0.799	1.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.700	0.304	1.517
y	0.304	-25.013	-0.410
z	1.517	-0.410	-24.492

Traceless
	x	y	z
x	3.052	0.304	1.517
y	0.304	-1.917	-0.410
z	1.517	-0.410	-1.135

Polar
3z²-r²	-2.270
x²-y²	3.313
xy	0.304
xz	1.517
yz	-0.410

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

	x	y	z
x	3.444	-0.221	0.151
y	-0.221	2.806	0.071
z	0.151	0.071	2.531

<r²> (average value of r²) Å²

<r²>	96.837
(<r²>)^1/2	9.841

All results from a given calculation for C₃H₇OH (1-Propanol)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C3H7OH (1-Propanol)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)