CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.438045
Energy at 298.15K	-194.446932
HF Energy	-194.438045
Nuclear repulsion energy	130.315529

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3698	29.44
2	A'	3089	2989	33.01
3	A'	3028	2930	37.40
4	A'	3022	2923	20.53
5	A'	2968	2871	56.58
6	A'	1525	1475	4.63
7	A'	1508	1459	3.83
8	A'	1494	1446	1.22
9	A'	1449	1402	3.64
10	A'	1415	1369	1.27
11	A'	1352	1308	5.24
12	A'	1254	1214	43.91
13	A'	1093	1057	2.11
14	A'	1055	1021	75.71
15	A'	1028	994	39.02
16	A'	887	858	4.51
17	A'	456	441	10.54
18	A'	274	265	3.83
19	A"	3082	2981	66.37
20	A"	3055	2956	3.66
21	A"	2992	2894	37.86
22	A"	1502	1453	6.87
23	A"	1323	1280	0.11
24	A"	1268	1227	0.01
25	A"	1184	1145	0.82
26	A"	905	875	1.51
27	A"	765	740	1.01
28	A"	264	256	105.76
29	A"	228	220	2.61
30	A"	122	118	5.96

Unscaled Zero Point Vibrational Energy (zpe) 23703.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 22932.9 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.89279	0.12635	0.11796

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	1.240	0.000
C2	0.000	0.743	0.000
C3	0.097	-0.774	0.000
O4	1.471	-1.145	0.000
H5	-1.483	2.330	0.000
H6	-1.986	0.891	0.881
H7	-1.986	0.891	-0.881
H8	0.530	1.122	0.876
H9	0.530	1.122	-0.876
H10	-0.416	-1.174	0.884
H11	-0.416	-1.174	-0.884
H12	1.554	-2.101	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5283	2.5366	3.7668	1.0900	1.0917	1.0917	2.1640	2.1640	2.7693	2.7693	4.4897
C2	1.5283		1.5199	2.3927	2.1719	2.1781	2.1781	1.0920	1.0920	2.1513	2.1513	3.2406
C3	2.5366	1.5199		1.4231	3.4825	2.8087	2.8087	2.1331	2.1331	1.0976	1.0976	1.9709
O4	3.7668	2.3927	1.4231		4.5600	4.1076	4.1076	2.6056	2.6056	2.0838	2.0838	0.9599
H5	1.0900	2.1719	3.4825	4.5600		1.7604	1.7604	2.5057	2.5057	3.7676	3.7676	5.3714
H6	1.0917	2.1781	2.8087	4.1076	1.7604		1.7630	2.5269	3.0781	2.5944	3.1383	4.7184
H7	1.0917	2.1781	2.8087	4.1076	1.7604	1.7630		3.0781	2.5269	3.1383	2.5944	4.7184
H8	2.1640	1.0920	2.1331	2.6056	2.5057	2.5269	3.0781		1.7523	2.4829	3.0438	3.4932
H9	2.1640	1.0920	2.1331	2.6056	2.5057	3.0781	2.5269	1.7523		3.0438	2.4829	3.4932
H10	2.7693	2.1513	1.0976	2.0838	3.7676	2.5944	3.1383	2.4829	3.0438		1.7688	2.3499
H11	2.7693	2.1513	1.0976	2.0838	3.7676	3.1383	2.5944	3.0438	2.4829	1.7688		2.3499
H12	4.4897	3.2406	1.9709	0.9599	5.3714	4.7184	4.7184	3.4932	3.4932	2.3499	2.3499

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	112.646	C1	C2	H8	110.241
C1	C2	H9	110.241	C2	C1	H5	110.993
C2	C1	H6	111.389	C2	C1	H7	111.389
C2	C3	O4	108.737	C2	C3	H10	109.497
C2	C3	H11	109.497	C3	C2	H8	108.397
C3	C2	H9	108.397	C3	O4	H12	110.070
O4	C3	H10	110.858	O4	C3	H11	110.858
H5	C1	H6	107.594	H5	C1	H7	107.594
H6	C1	H7	107.697	H8	C2	H9	106.715
H10	C3	H11	107.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.696
2	C	-0.139
3	C	-0.082
4	O	-0.498
5	H	0.180
6	H	0.196
7	H	0.196
8	H	0.178
9	H	0.178
10	H	0.195
11	H	0.195
12	H	0.097

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

	x	y	z	Total
	-1.218	-0.848	0.000	1.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.229	-0.787	0.000
y	-0.787	-22.437	0.000
z	0.000	0.000	-27.013

Traceless
	x	y	z
x	-5.504	-0.787	0.000
y	-0.787	6.183	0.000
z	0.000	0.000	-0.679

Polar
3z²-r²	-1.359
x²-y²	-7.792
xy	-0.787
xz	0.000
yz	0.000

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

	x	y	z
x	7.252	-0.653	0.000
y	-0.653	7.185	0.000
z	0.000	0.000	6.104

<r²> (average value of r²) Å²

<r²>	107.774
(<r²>)^1/2	10.381

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.437944
Energy at 298.15K
HF Energy	-194.437944
Nuclear repulsion energy	132.409762

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 B3LYPultrafine/aug-cc-pVTZ

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	3830	3706	31.56	113.23	0.22	0.36
2	A	3105	3004	24.98	35.15	0.74	0.85
3	A	3082	2982	47.51	62.40	0.51	0.67
4	A	3051	2952	24.23	80.04	0.66	0.80
5	A	3025	2927	21.75	191.65	0.02	0.05
6	A	3024	2926	56.96	133.25	0.07	0.14
7	A	3000	2902	30.55	93.46	0.73	0.85
8	A	2972	2876	59.21	132.97	0.09	0.16
9	A	1519	1470	2.88	3.55	0.69	0.82
10	A	1509	1460	7.06	2.06	0.74	0.85
11	A	1496	1447	7.05	6.27	0.75	0.86
12	A	1479	1431	2.39	7.08	0.75	0.85
13	A	1444	1397	5.59	0.59	0.26	0.41
14	A	1411	1365	2.46	0.15	0.42	0.59
15	A	1383	1338	1.57	0.77	0.73	0.84
16	A	1323	1280	15.09	4.73	0.72	0.84
17	A	1270	1229	0.28	2.94	0.72	0.84
18	A	1242	1202	36.47	1.95	0.26	0.41
19	A	1159	1121	4.50	1.45	0.12	0.21
20	A	1112	1075	7.00	3.41	0.54	0.70
21	A	1059	1025	44.99	2.59	0.63	0.77
22	A	978	946	54.49	3.48	0.70	0.82
23	A	926	896	2.55	0.47	0.72	0.84
24	A	859	831	1.38	11.66	0.09	0.16
25	A	772	747	0.97	0.43	0.27	0.43
26	A	475	460	8.21	0.27	0.47	0.64
27	A	324	314	5.53	0.39	0.28	0.44
28	A	242	234	101.53	1.68	0.73	0.84
29	A	219	212	2.28	0.07	0.38	0.56
30	A	139	134	9.01	0.15	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23713.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 22942.7 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.48479	0.16825	0.14289

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.513	0.128
C2	-0.634	0.634	-0.292
C3	0.763	0.543	0.296
O4	1.400	-0.631	-0.216
H5	-2.542	-0.405	-0.318
H6	-1.678	-0.537	1.213
H7	-1.144	-1.473	-0.183
H8	-0.548	0.663	-1.382
H9	-1.065	1.591	0.015
H10	0.706	0.498	1.390
H11	1.339	1.435	0.024
H12	2.273	-0.712	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5277	2.5504	2.9750	1.0906	1.0923	1.0891	2.1612	2.1622	2.7777	3.4878	3.8312
C2	1.5277		1.5188	2.3968	2.1721	2.1740	2.1706	1.0929	1.0934	2.1556	2.1533	3.2381
C3	2.5504	1.5188		1.4304	3.4926	2.8226	2.8166	2.1321	2.1254	1.0970	1.0956	1.9673
O4	2.9750	2.3968	1.4304		3.9500	3.3947	2.6805	2.6135	3.3265	2.0820	2.0805	0.9607
H5	1.0906	2.1721	3.4926	3.9500		1.7627	1.7643	2.4997	2.5050	3.7792	4.3086	4.8503
H6	1.0923	2.1740	2.8226	3.3947	1.7627		1.7633	3.0739	2.5180	2.6051	3.7953	4.0883
H7	1.0891	2.1706	2.8166	2.6805	1.7643	1.7633		2.5214	3.0714	3.1281	3.8298	3.5198
H8	2.1612	1.0929	2.1321	2.6135	2.4997	3.0739	2.5214		1.7539	3.0467	2.4764	3.5044
H9	2.1622	1.0934	2.1254	3.3265	2.5050	2.5180	3.0714	1.7539		2.4945	2.4090	4.0585
H10	2.7777	2.1556	1.0970	2.0820	3.7792	2.6051	3.1281	3.0467	2.4945		1.7731	2.3218
H11	3.4878	2.1533	1.0956	2.0805	4.3086	3.7953	3.8298	2.4764	2.4090	1.7731		2.3461
H12	3.8312	3.2381	1.9673	0.9607	4.8503	4.0883	3.5198	3.5044	4.0585	2.3218	2.3461

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	113.685	C1	C2	H8	110.011
C1	C2	H9	110.052	C2	C1	H5	111.012
C2	C1	H6	111.057	C2	C1	H7	110.978
C2	C3	O4	108.685	C2	C3	H10	109.944
C2	C3	H11	109.848	C3	C2	H8	108.347
C3	C2	H9	107.793	C3	O4	H12	109.138
O4	C3	H10	110.227	O4	C3	H11	110.196
H5	C1	H6	107.706	H5	C1	H7	108.081
H6	C1	H7	107.865	H8	C2	H9	106.687
H10	C3	H11	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.714
2	C	-0.155
3	C	-0.054
4	O	-0.469
5	H	0.180
6	H	0.188
7	H	0.238
8	H	0.168
9	H	0.155
10	H	0.194
11	H	0.182
12	H	0.088

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

	x	y	z	Total
	0.580	0.990	0.962	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.488	-0.075	2.023
y	-0.075	-27.682	-0.565
z	2.023	-0.565	-27.257

Traceless
	x	y	z
x	3.981	-0.075	2.023
y	-0.075	-2.309	-0.565
z	2.023	-0.565	-1.671

Polar
3z²-r²	-3.343
x²-y²	4.194
xy	-0.075
xz	2.023
yz	-0.565

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

	x	y	z
x	7.437	0.082	0.071
y	0.082	6.719	-0.008
z	0.071	-0.008	6.302

<r²> (average value of r²) Å²

<r²>	96.198
(<r²>)^1/2	9.808

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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