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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-194.358643
Energy at 298.15K	-194.367579
Nuclear repulsion energy	130.809960

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3739	28.78
2	A'	3131	2996	33.53
3	A'	3062	2929	31.41
4	A'	3049	2917	26.58
5	A'	2984	2854	62.84
6	A'	1532	1466	4.52
7	A'	1511	1446	5.66
8	A'	1497	1432	0.81
9	A'	1469	1406	1.81
10	A'	1415	1354	1.81
11	A'	1354	1296	11.10
12	A'	1272	1217	54.38
13	A'	1117	1068	23.64
14	A'	1088	1041	69.84
15	A'	1062	1016	12.54
16	A'	899	860	6.43
17	A'	462	442	10.91
18	A'	271	259	4.03
19	A"	3123	2987	70.16
20	A"	3097	2963	2.54
21	A"	3014	2884	55.86
22	A"	1502	1437	8.76
23	A"	1326	1269	0.10
24	A"	1273	1218	0.13
25	A"	1190	1139	1.32
26	A"	905	866	3.08
27	A"	774	740	1.18
28	A"	278	266	119.44
29	A"	231	221	3.26
30	A"	128	122	4.52

Unscaled Zero Point Vibrational Energy (zpe) 23961.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22923.5 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 mPW1PW91/6-311G**

A	B	C
0.89433	0.12771	0.11919

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.440	1.231	0.000
C2	0.000	0.736	0.000
C3	0.097	-0.775	0.000
O4	1.467	-1.128	0.000
H5	-1.481	2.321	0.000
H6	-1.982	0.880	0.882
H7	-1.982	0.880	-0.882
H8	0.534	1.113	0.877
H9	0.534	1.113	-0.877
H10	-0.416	-1.175	0.887
H11	-0.416	-1.175	-0.887
H12	1.528	-2.084	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5223	2.5264	3.7437	1.0914	1.0935	1.0935	2.1625	2.1625	2.7613	2.7613	4.4486
C2	1.5223		1.5135	2.3725	2.1699	2.1745	2.1745	1.0938	1.0938	2.1477	2.1477	3.2068
C3	2.5264	1.5135		1.4151	3.4751	2.8001	2.8001	2.1270	2.1270	1.1001	1.1001	1.9392
O4	3.7437	2.3725	1.4151		4.5383	4.0881	4.0881	2.5821	2.5821	2.0818	2.0818	0.9572
H5	1.0914	2.1699	3.4751	4.5383		1.7623	1.7623	2.5077	2.5077	3.7617	3.7617	5.3348
H6	1.0935	2.1745	2.8001	4.0881	1.7623		1.7647	2.5265	3.0788	2.5846	3.1322	4.6779
H7	1.0935	2.1745	2.8001	4.0881	1.7623	1.7647		3.0788	2.5265	3.1322	2.5846	4.6779
H8	2.1625	1.0938	2.1270	2.5821	2.5077	2.5265	3.0788		1.7541	2.4779	3.0416	3.4611
H9	2.1625	1.0938	2.1270	2.5821	2.5077	3.0788	2.5265	1.7541		3.0416	2.4779	3.4611
H10	2.7613	2.1477	1.1001	2.0818	3.7617	2.5846	3.1322	2.4779	3.0416		1.7737	2.3212
H11	2.7613	2.1477	1.1001	2.0818	3.7617	3.1322	2.5846	3.0416	2.4779	1.7737		2.3212
H12	4.4486	3.2068	1.9392	0.9572	5.3348	4.6779	4.6779	3.4611	3.4611	2.3212	2.3212

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	112.648	C1	C2	H8	110.430
C1	C2	H9	110.430	C2	C1	H5	111.170
C2	C1	H6	111.414	C2	C1	H7	111.414
C2	C3	O4	108.162	C2	C3	H10	109.498
C2	C3	H11	109.498	C3	C2	H8	108.252
C3	C2	H9	108.252	C3	O4	H12	108.101
O4	C3	H10	111.110	O4	C3	H11	111.110
H5	C1	H6	107.526	H5	C1	H7	107.526
H6	C1	H7	107.590	H8	C2	H9	106.609
H10	C3	H11	107.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.346
2	C	-0.292
3	C	-0.014
4	O	-0.407
5	H	0.127
6	H	0.117
7	H	0.117
8	H	0.132
9	H	0.132
10	H	0.097
11	H	0.097
12	H	0.240

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

	x	y	z	Total
	-1.104	-1.030	0.000	1.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.325	-1.053	0.000
y	-1.053	-21.715	0.000
z	0.000	0.000	-26.473

Traceless
	x	y	z
x	-5.231	-1.053	0.000
y	-1.053	6.184	0.000
z	0.000	0.000	-0.953

Polar
3z²-r²	-1.906
x²-y²	-7.610
xy	-1.053
xz	0.000
yz	0.000

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

	x	y	z
x	6.099	-0.532	0.000
y	-0.532	6.284	0.000
z	0.000	0.000	5.238

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-194.358993
Energy at 298.15K
HF Energy	-194.358993
Nuclear repulsion energy	133.110008

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 mPW1PW91/6-311G**

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	3911	3742	31.70	102.56	0.30	0.46
2	A	3147	3010	25.02	41.23	0.75	0.86
3	A	3122	2987	49.79	58.33	0.59	0.74
4	A	3091	2958	20.95	94.50	0.72	0.84
5	A	3055	2922	44.31	139.63	0.06	0.11
6	A	3052	2920	32.52	112.14	0.04	0.07
7	A	3021	2890	50.99	94.93	0.75	0.86
8	A	2986	2857	67.44	116.84	0.11	0.20
9	A	1527	1460	3.11	5.63	0.68	0.81
10	A	1513	1447	8.45	6.02	0.75	0.86
11	A	1497	1432	8.64	13.80	0.75	0.86
12	A	1478	1414	3.60	12.02	0.73	0.84
13	A	1462	1399	1.89	1.82	0.18	0.30
14	A	1414	1353	5.54	1.31	0.71	0.83
15	A	1382	1322	0.76	1.24	0.73	0.84
16	A	1333	1275	24.12	11.05	0.74	0.85
17	A	1281	1225	1.72	7.09	0.74	0.85
18	A	1256	1202	37.92	2.97	0.54	0.70
19	A	1167	1116	7.26	0.59	0.19	0.32
20	A	1139	1090	18.46	3.96	0.59	0.74
21	A	1085	1038	38.04	2.61	0.70	0.82
22	A	1002	959	43.14	3.76	0.75	0.86
23	A	931	891	2.55	0.23	0.67	0.80
24	A	882	844	2.49	9.08	0.16	0.27
25	A	778	744	0.71	0.45	0.62	0.77
26	A	480	460	8.45	0.21	0.48	0.65
27	A	329	314	8.22	0.32	0.44	0.61
28	A	255	244	113.33	3.52	0.74	0.85
29	A	225	216	2.04	0.08	0.56	0.72
30	A	151	144	6.85	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23975.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22937.1 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 mPW1PW91/6-311G**

A	B	C
0.48285	0.17238	0.14554

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.513	0.128
C2	-0.630	0.641	-0.286
C3	0.767	0.541	0.291
O4	1.374	-0.633	-0.219
H5	-2.517	-0.435	-0.338
H6	-1.677	-0.530	1.212
H7	-1.090	-1.466	-0.165
H8	-0.546	0.677	-1.377
H9	-1.065	1.596	0.028
H10	0.708	0.508	1.389
H11	1.345	1.433	0.014
H12	2.230	-0.731	0.196

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5225	2.5346	2.9290	1.0920	1.0939	1.0905	2.1578	2.1627	2.7671	3.4759	3.7694
C2	1.5225		1.5150	2.3756	2.1723	2.1708	2.1603	1.0945	1.0950	2.1490	2.1494	3.2091
C3	2.5346	1.5150		1.4163	3.4827	2.8229	2.7720	2.1267	2.1295	1.1003	1.0989	1.9413
O4	2.9290	2.3756	1.4163		3.8973	3.3714	2.6013	2.5963	3.3124	2.0811	2.0792	0.9570
H5	1.0920	2.1723	3.4827	3.8973		1.7654	1.7691	2.4903	2.5233	3.7784	4.3044	4.7861
H6	1.0939	2.1708	2.8229	3.3714	1.7654		1.7657	3.0726	2.5090	2.6081	3.7980	4.0423
H7	1.0905	2.1603	2.7720	2.6013	1.7691	1.7657		2.5220	3.0682	3.0902	3.7905	3.4197
H8	2.1578	1.0945	2.1267	2.5963	2.4903	3.0726	2.5220		1.7572	3.0420	2.4658	3.4876
H9	2.1627	1.0950	2.1295	3.3124	2.5233	2.5090	3.0682	1.7572		2.4855	2.4152	4.0369
H10	2.7671	2.1490	1.1003	2.0811	3.7784	2.6081	3.0902	3.0420	2.4855		1.7756	2.2966
H11	3.4759	2.1494	1.0989	2.0792	4.3044	3.7980	3.7905	2.4658	2.4152	1.7756		2.3453
H12	3.7694	3.2091	1.9413	0.9570	4.7861	4.0423	3.4197	3.4876	4.0369	2.2966	2.3453

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	113.113	C1	C2	H8	110.004
C1	C2	H9	110.367	C2	C1	H5	111.310
C2	C1	H6	111.075	C2	C1	H7	110.437
C2	C3	O4	108.224	C2	C3	H10	109.486
C2	C3	H11	109.609	C3	C2	H8	108.089
C3	C2	H9	108.283	C3	O4	H12	108.201
O4	C3	H10	110.949	O4	C3	H11	110.884
H5	C1	H6	107.732	H5	C1	H7	108.300
H6	C1	H7	107.857	H8	C2	H9	106.754
H10	C3	H11	107.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.335
2	C	-0.293
3	C	-0.034
4	O	-0.406
5	H	0.119
6	H	0.110
7	H	0.139
8	H	0.133
9	H	0.119
10	H	0.099
11	H	0.106
12	H	0.242

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

	x	y	z	Total
	0.785	0.873	1.017	1.554
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.712	-0.278	2.021
y	-0.278	-26.989	-0.603
z	2.021	-0.603	-26.692

Traceless
	x	y	z
x	4.128	-0.278	2.021
y	-0.278	-2.287	-0.603
z	2.021	-0.603	-1.841

Polar
3z²-r²	-3.683
x²-y²	4.277
xy	-0.278
xz	2.021
yz	-0.603

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

	x	y	z
x	6.434	0.069	0.149
y	0.069	5.732	-0.006
z	0.149	-0.006	5.425

<r²> (average value of r²) Å²

<r²>	94.487
(<r²>)^1/2	9.720

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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