CCCBDB calculation results Page

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at TPSSh/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.432066
Energy at 298.15K
HF Energy	-194.432066
Nuclear repulsion energy	132.464521

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 TPSSh/6-311+G(3df,2p)

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	3818	3818	23.55	111.85	0.25	0.39
2	A	3104	3104	29.30	34.58	0.74	0.85
3	A	3081	3081	54.04	60.51	0.53	0.70
4	A	3050	3050	23.19	81.96	0.69	0.82
5	A	3020	3020	16.07	273.29	0.01	0.02
6	A	3019	3019	69.76	28.34	0.56	0.72
7	A	2996	2996	32.69	97.14	0.73	0.84
8	A	2966	2966	63.34	121.66	0.09	0.16
9	A	1524	1524	1.86	3.30	0.74	0.85
10	A	1518	1518	6.29	2.25	0.74	0.85
11	A	1505	1505	6.68	7.12	0.75	0.86
12	A	1485	1485	2.42	7.10	0.74	0.85
13	A	1441	1441	5.65	0.85	0.18	0.31
14	A	1411	1411	1.71	0.13	0.62	0.76
15	A	1376	1376	2.19	0.79	0.72	0.84
16	A	1320	1320	15.04	4.86	0.72	0.84
17	A	1265	1265	0.24	3.22	0.73	0.85
18	A	1238	1238	34.43	2.34	0.33	0.50
19	A	1157	1157	4.55	1.15	0.09	0.16
20	A	1107	1107	8.56	3.62	0.50	0.67
21	A	1057	1057	41.92	2.97	0.62	0.76
22	A	973	973	53.71	3.31	0.71	0.83
23	A	917	917	2.17	0.41	0.71	0.83
24	A	860	860	1.26	11.88	0.09	0.17
25	A	763	763	0.95	0.36	0.31	0.47
26	A	463	463	7.92	0.23	0.45	0.62
27	A	314	314	7.25	0.33	0.35	0.51
28	A	240	240	100.62	1.65	0.74	0.85
29	A	214	214	1.78	0.07	0.47	0.64
30	A	138	138	8.33	0.15	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23669.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23669.5 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 TPSSh/6-311+G(3df,2p)

A	B	C
0.48092	0.16968	0.14370

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

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.545	-0.515	0.129
C2	-0.634	0.638	-0.293
C3	0.764	0.546	0.297
O4	1.389	-0.634	-0.218
H5	-2.536	-0.415	-0.318
H6	-1.669	-0.537	1.216
H7	-1.125	-1.473	-0.181
H8	-0.547	0.668	-1.383
H9	-1.067	1.595	0.018
H10	0.708	0.499	1.393
H11	1.347	1.434	0.022
H12	2.261	-0.721	0.181

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5290	2.5464	2.9567	1.0921	1.0938	1.0906	2.1640	2.1658	2.7744	3.4890	3.8113
C2	1.5290		1.5202	2.3910	2.1741	2.1748	2.1704	1.0942	1.0949	2.1591	2.1582	3.2330
C3	2.5464	1.5202		1.4307	3.4916	2.8175	2.8059	2.1347	2.1288	1.0985	1.0972	1.9642
O4	2.9567	2.3910	1.4307		3.9323	3.3789	2.6510	2.6083	3.3250	2.0833	2.0821	0.9626
H5	1.0921	2.1741	3.4916	3.9323		1.7663	1.7684	2.5023	2.5115	3.7794	4.3142	4.8322
H6	1.0938	2.1748	2.8175	3.3789	1.7663		1.7667	3.0768	2.5183	2.5988	3.7958	4.0678
H7	1.0906	2.1704	2.8059	2.6510	1.7684	1.7667		2.5226	3.0743	3.1181	3.8215	3.4873
H8	2.1640	1.0942	2.1347	2.6083	2.5023	3.0768	2.5226		1.7584	3.0513	2.4803	3.5018
H9	2.1658	1.0949	2.1288	3.3250	2.5115	2.5183	3.0743	1.7584		2.4986	2.4199	4.0577
H10	2.7744	2.1591	1.0985	2.0833	3.7794	2.5988	3.1181	3.0513	2.4986		1.7781	2.3166
H11	3.4890	2.1582	1.0972	2.0821	4.3142	3.7958	3.8215	2.4803	2.4199	1.7781		2.3460
H12	3.8113	3.2330	1.9642	0.9626	4.8322	4.0678	3.4873	3.5018	4.0577	2.3166	2.3460

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	113.255	C1	C2	H8	110.058
C1	C2	H9	110.158	C2	C1	H5	110.990
C2	C1	H6	110.942	C2	C1	H7	110.782
C2	C3	O4	108.206	C2	C3	H10	110.028
C2	C3	H11	110.037	C3	C2	H8	108.377
C3	C2	H9	107.881	C3	O4	H12	108.735
O4	C3	H10	110.220	O4	C3	H11	110.204
H5	C1	H6	107.812	H5	C1	H7	108.229
H6	C1	H7	107.960	H8	C2	H9	106.882
H10	C3	H11	108.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.293
2	C	-0.114
3	C	0.185
4	O	-0.586
5	H	0.083
6	H	0.096
7	H	0.112
8	H	0.097
9	H	0.082
10	H	0.083
11	H	0.066
12	H	0.191

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

	x	y	z	Total
	0.594	0.973	0.971	1.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.335	0.079	0.072
y	0.079	6.587	-0.018
z	0.072	-0.018	6.160

<r²> (average value of r²) Å²

<r²>	95.685
(<r²>)^1/2	9.782

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OH (1-Propanol)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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