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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-194.336248
Energy at 298.15K	-194.345009
Nuclear repulsion energy	129.291837

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3668	13.05
2	A'	3016	3007	37.06
3	A'	2958	2950	46.98
4	A'	2952	2944	14.66
5	A'	2884	2875	62.74
6	A'	1490	1486	2.94
7	A'	1473	1469	3.27
8	A'	1460	1456	1.21
9	A'	1410	1406	3.03
10	A'	1376	1372	1.37
11	A'	1315	1311	3.98
12	A'	1225	1222	43.90
13	A'	1061	1058	3.11
14	A'	1007	1004	30.87
15	A'	977	974	70.59
16	A'	858	856	5.16
17	A'	441	439	9.91
18	A'	266	265	3.42
19	A"	3008	2999	73.46
20	A"	2981	2972	4.58
21	A"	2904	2895	50.62
22	A"	1467	1463	6.23
23	A"	1286	1282	0.12
24	A"	1230	1227	0.01
25	A"	1149	1146	0.84
26	A"	883	880	1.72
27	A"	751	749	1.05
28	A"	247	247	96.77
29	A"	221	220	4.66
30	A"	118	118	5.21

Unscaled Zero Point Vibrational Energy (zpe) 23046.3 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 22977.2 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 BLYP/cc-pVTZ

A	B	C
0.87902	0.12436	0.11607

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	1.254	0.000
C2	0.000	0.744	0.000
C3	0.090	-0.783	0.000
O4	1.486	-1.150	0.000
H5	-1.484	2.350	0.000
H6	-2.000	0.907	0.886
H7	-2.000	0.907	-0.886
H8	0.535	1.123	0.881
H9	0.535	1.123	-0.881
H10	-0.421	-1.188	0.891
H11	-0.421	-1.188	-0.891
H12	1.543	-2.120	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5394	2.5542	3.7968	1.0965	1.0983	1.0983	2.1782	2.1782	2.7961	2.7961	4.5112
C2	1.5394		1.5289	2.4077	2.1864	2.1940	2.1940	1.0986	1.0986	2.1688	2.1688	3.2527
C3	2.5542	1.5289		1.4444	3.5051	2.8296	2.8296	2.1464	2.1464	1.1043	1.1043	1.9747
O4	3.7968	2.4077	1.4444		4.5904	4.1441	4.1441	2.6173	2.6173	2.1060	2.1060	0.9713
H5	1.0965	2.1864	3.5051	4.5904		1.7705	1.7705	2.5212	2.5212	3.7997	3.7997	5.3977
H6	1.0983	2.1940	2.8296	4.1441	1.7705		1.7728	2.5448	3.0984	2.6230	3.1685	4.7431
H7	1.0983	2.1940	2.8296	4.1441	1.7705	1.7728		3.0984	2.5448	3.1685	2.6230	4.7431
H8	2.1782	1.0986	2.1464	2.6173	2.5212	2.5448	3.0984		1.7622	2.5016	3.0656	3.5085
H9	2.1782	1.0986	2.1464	2.6173	2.5212	3.0984	2.5448	1.7622		3.0656	2.5016	3.5085
H10	2.7961	2.1688	1.1043	2.1060	3.7997	2.6230	3.1685	2.5016	3.0656		1.7819	2.3494
H11	2.7961	2.1688	1.1043	2.1060	3.7997	3.1685	2.6230	3.0656	2.5016	1.7819		2.3494
H12	4.5112	3.2527	1.9747	0.9713	5.3977	4.7431	4.7431	3.5085	3.5085	2.3494	2.3494

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	112.700	C1	C2	H8	110.200
C1	C2	H9	110.200	C2	C1	H5	110.974
C2	C1	H6	111.470	C2	C1	H7	111.470
C2	C3	O4	108.111	C2	C3	H10	109.846
C2	C3	H11	109.846	C3	C2	H8	108.442
C3	C2	H9	108.442	C3	O4	H12	108.060
O4	C3	H10	110.737	O4	C3	H11	110.737
H5	C1	H6	107.552	H5	C1	H7	107.552
H6	C1	H7	107.627	H8	C2	H9	106.649
H10	C3	H11	107.566

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.289
2	C	-0.120
3	C	0.044
4	O	-0.327
5	H	0.094
6	H	0.083
7	H	0.083
8	H	0.082
9	H	0.082
10	H	0.042
11	H	0.042
12	H	0.186

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

	x	y	z	Total
	-1.067	-0.893	0.000	1.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.938	-0.901	0.000
y	-0.901	-22.596	0.000
z	0.000	0.000	-27.133

Traceless
	x	y	z
x	-5.073	-0.901	0.000
y	-0.901	5.939	0.000
z	0.000	0.000	-0.866

Polar
3z²-r²	-1.731
x²-y²	-7.342
xy	-0.901
xz	0.000
yz	0.000

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

	x	y	z
x	6.937	-0.691	0.000
y	-0.691	7.113	0.000
z	0.000	0.000	5.829

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-194.336359
Energy at 298.15K
HF Energy	-194.336359
Nuclear repulsion energy	131.398420

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 BLYP/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	3682	3671	15.39	126.72	0.28	0.44
2	A	3032	3023	27.73	39.86	0.74	0.85
3	A	3008	2999	51.68	68.15	0.52	0.68
4	A	2975	2966	29.15	85.46	0.65	0.78
5	A	2955	2947	27.34	141.46	0.06	0.12
6	A	2950	2941	44.42	150.34	0.06	0.12
7	A	2911	2902	51.84	102.14	0.74	0.85
8	A	2887	2879	66.02	133.23	0.10	0.18
9	A	1483	1478	1.87	5.30	0.64	0.78
10	A	1476	1471	5.78	4.56	0.74	0.85
11	A	1462	1458	6.50	11.35	0.75	0.86
12	A	1444	1439	2.36	10.74	0.75	0.86
13	A	1406	1401	5.01	1.75	0.31	0.48
14	A	1372	1368	1.87	0.67	0.67	0.80
15	A	1345	1340	2.13	0.90	0.75	0.86
16	A	1290	1286	14.85	7.99	0.74	0.85
17	A	1230	1226	0.38	5.61	0.74	0.85
18	A	1216	1212	33.32	4.06	0.45	0.62
19	A	1124	1121	3.87	1.04	0.17	0.29
20	A	1075	1072	0.99	2.97	0.61	0.76
21	A	1016	1013	34.55	2.57	0.70	0.82
22	A	937	934	59.88	3.06	0.75	0.85
23	A	902	899	5.30	0.99	0.74	0.85
24	A	830	828	1.60	10.21	0.13	0.23
25	A	753	751	1.30	0.57	0.41	0.58
26	A	462	461	7.65	0.27	0.38	0.55
27	A	316	315	4.12	0.27	0.34	0.51
28	A	227	227	93.24	3.76	0.75	0.86
29	A	213	212	1.62	0.11	0.70	0.83
30	A	139	138	9.47	0.20	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23057.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 22988.6 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 BLYP/cc-pVTZ

A	B	C
0.47630	0.16582	0.14088

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.564	-0.516	0.131
C2	-0.638	0.637	-0.297
C3	0.768	0.550	0.299
O4	1.411	-0.636	-0.222
H5	-2.550	-0.425	-0.340
H6	-1.713	-0.519	1.220
H7	-1.137	-1.484	-0.153
H8	-0.546	0.658	-1.392
H9	-1.073	1.602	0.001
H10	0.707	0.506	1.401
H11	1.345	1.451	0.028
H12	2.277	-0.724	0.209

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5392	2.5700	2.9983	1.0970	1.0987	1.0953	2.1759	2.1776	2.7958	3.5129	3.8473
C2	1.5392		1.5299	2.4134	2.1880	2.1891	2.1831	1.0993	1.1000	2.1703	2.1681	3.2564
C3	2.5700	1.5299		1.4467	3.5178	2.8543	2.8237	2.1447	2.1412	1.1043	1.1032	1.9771
O4	2.9983	2.4134	1.4467		3.9690	3.4423	2.6863	2.6219	3.3511	2.1057	2.1034	0.9709
H5	1.0970	2.1880	3.5178	3.9690		1.7729	1.7756	2.5097	2.5314	3.8095	4.3393	4.8677
H6	1.0987	2.1891	2.8543	3.4423	1.7729		1.7735	3.0935	2.5284	2.6347	3.8276	4.1208
H7	1.0953	2.1831	2.8237	2.6863	1.7756	1.7735		2.5439	3.0900	3.1268	3.8479	3.5162
H8	2.1759	1.0993	2.1447	2.6219	2.5097	3.0935	2.5439		1.7639	3.0653	2.4944	3.5272
H9	2.1776	1.1000	2.1412	3.3511	2.5314	2.5284	3.0900	1.7639		2.5158	2.4227	4.0836
H10	2.7958	2.1703	1.1043	2.1057	3.8095	2.6347	3.1268	3.0653	2.5158		1.7842	2.3236
H11	3.5129	2.1681	1.1032	2.1034	4.3393	3.8276	3.8479	2.4944	2.4227	1.7842		2.3736
H12	3.8473	3.2564	1.9771	0.9709	4.8677	4.1208	3.5162	3.5272	4.0836	2.3236	2.3736

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	113.731	C1	C2	H8	109.997
C1	C2	H9	110.089	C2	C1	H5	111.085
C2	C1	H6	111.067	C2	C1	H7	110.797
C2	C3	O4	108.311	C2	C3	H10	109.904
C2	C3	H11	109.796	C3	C2	H8	108.207
C3	C2	H9	107.894	C3	O4	H12	108.110
O4	C3	H10	110.544	O4	C3	H11	110.432
H5	C1	H6	107.698	H5	C1	H7	108.185
H6	C1	H7	107.872	H8	C2	H9	106.652
H10	C3	H11	107.854

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.273
2	C	-0.118
3	C	0.033
4	O	-0.334
5	H	0.085
6	H	0.075
7	H	0.098
8	H	0.077
9	H	0.072
10	H	0.042
11	H	0.054
12	H	0.189

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

	x	y	z	Total
	0.642	0.861	0.950	1.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.657	-0.241	2.016
y	-0.241	-27.653	-0.546
z	2.016	-0.546	-27.310

Traceless
	x	y	z
x	3.824	-0.241	2.016
y	-0.241	-2.169	-0.546
z	2.016	-0.546	-1.655

Polar
3z²-r²	-3.310
x²-y²	3.995
xy	-0.241
xz	2.016
yz	-0.546

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

	x	y	z
x	7.311	0.086	0.159
y	0.086	6.457	-0.004
z	0.159	-0.004	6.051

<r²> (average value of r²) Å²

<r²>	97.389
(<r²>)^1/2	9.869

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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