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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-194.434618
Energy at 298.15K	-194.443440
HF Energy	-194.434618
Nuclear repulsion energy	130.312236

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3678	17.75
2	A'	3092	2994	38.27
3	A'	3029	2933	34.41
4	A'	3020	2924	26.76
5	A'	2959	2866	61.17
6	A'	1532	1484	3.04
7	A'	1517	1469	3.36
8	A'	1502	1455	0.73
9	A'	1450	1404	3.69
10	A'	1415	1370	0.98
11	A'	1346	1304	5.19
12	A'	1254	1214	45.31
13	A'	1091	1056	1.98
14	A'	1052	1019	71.84
15	A'	1029	996	37.53
16	A'	883	855	4.28
17	A'	447	433	10.30
18	A'	258	250	3.52
19	A"	3085	2988	76.70
20	A"	3059	2962	2.55
21	A"	2986	2891	49.42
22	A"	1510	1463	6.16
23	A"	1319	1278	0.12
24	A"	1263	1223	0.00
25	A"	1181	1144	1.14
26	A"	892	864	1.87
27	A"	756	732	0.85
28	A"	252	244	99.95
29	A"	223	216	5.73
30	A"	120	116	5.36

Unscaled Zero Point Vibrational Energy (zpe) 23660.5 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 22910.4 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/cc-pVTZ

A	B	C
0.88726	0.12675	0.11823

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	1.233	0.000
C2	0.000	0.740	0.000
C3	0.094	-0.776	0.000
O4	1.475	-1.132	0.000
H5	-1.487	2.323	0.000
H6	-1.986	0.880	0.883
H7	-1.986	0.880	-0.883
H8	0.530	1.121	0.878
H9	0.530	1.121	-0.878
H10	-0.414	-1.180	0.887
H11	-0.414	-1.180	-0.887
H12	1.540	-2.093	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5272	2.5306	3.7577	1.0917	1.0936	1.0936	2.1651	2.1651	2.7701	2.7701	4.4696
C2	1.5272		1.5190	2.3834	2.1718	2.1779	2.1779	1.0938	1.0938	2.1561	2.1561	3.2253
C3	2.5306	1.5190		1.4259	3.4791	2.8012	2.8012	2.1346	2.1346	1.0997	1.0997	1.9564
O4	3.7577	2.3834	1.4259		4.5509	4.0992	4.0992	2.5954	2.5954	2.0877	2.0877	0.9638
H5	1.0917	2.1718	3.4791	4.5509		1.7643	1.7643	2.5073	2.5073	3.7702	3.7702	5.3546
H6	1.0936	2.1779	2.8012	4.0992	1.7643		1.7659	2.5277	3.0806	2.5912	3.1380	4.6960
H7	1.0936	2.1779	2.8012	4.0992	1.7643	1.7659		3.0806	2.5277	3.1380	2.5912	4.6960
H8	2.1651	1.0938	2.1346	2.5954	2.5073	2.5277	3.0806		1.7559	2.4874	3.0499	3.4814
H9	2.1651	1.0938	2.1346	2.5954	2.5073	3.0806	2.5277	1.7559		3.0499	2.4874	3.4814
H10	2.7701	2.1561	1.0997	2.0877	3.7702	2.5912	3.1380	2.4874	3.0499		1.7740	2.3325
H11	2.7701	2.1561	1.0997	2.0877	3.7702	3.1380	2.5912	3.0499	2.4874	1.7740		2.3325
H12	4.4696	3.2253	1.9564	0.9638	5.3546	4.6960	4.6960	3.4814	3.4814	2.3325	2.3325

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	112.346	C1	C2	H8	110.299
C1	C2	H9	110.299	C2	C1	H5	110.957
C2	C1	H6	111.327	C2	C1	H7	111.327
C2	C3	O4	108.016	C2	C3	H10	109.805
C2	C3	H11	109.805	C3	C2	H8	108.469
C3	C2	H9	108.469	C3	O4	H12	108.350
O4	C3	H10	110.842	O4	C3	H11	110.842
H5	C1	H6	107.682	H5	C1	H7	107.682
H6	C1	H7	107.689	H8	C2	H9	106.774
H10	C3	H11	107.533

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.238
2	C	-0.099
3	C	0.080
4	O	-0.344
5	H	0.079
6	H	0.067
7	H	0.067
8	H	0.068
9	H	0.068
10	H	0.029
11	H	0.029
12	H	0.195

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

	x	y	z	Total
	-1.079	-0.914	0.000	1.414
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	6.702	-0.649	0.000
y	-0.649	6.825	0.000
z	0.000	0.000	5.635

<r²> (average value of r²) Å²

<r²>	107.256
(<r²>)^1/2	10.356

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-194.434745
Energy at 298.15K
HF Energy	-194.434745
Nuclear repulsion energy	132.525893

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/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	3800	3680	20.26	117.24	0.27	0.43
2	A	3108	3009	29.59	36.99	0.75	0.85
3	A	3085	2987	55.45	60.79	0.55	0.71
4	A	3055	2958	22.58	89.35	0.70	0.83
5	A	3024	2928	25.90	233.90	0.02	0.04
6	A	3023	2927	55.77	52.69	0.19	0.31
7	A	2994	2899	44.82	97.23	0.75	0.86
8	A	2964	2870	65.66	125.12	0.10	0.18
9	A	1527	1478	1.45	4.73	0.67	0.80
10	A	1519	1471	5.81	3.84	0.75	0.86
11	A	1505	1457	6.27	10.66	0.75	0.86
12	A	1485	1438	2.27	10.18	0.75	0.86
13	A	1447	1401	5.28	1.62	0.18	0.31
14	A	1411	1366	1.95	0.43	0.71	0.83
15	A	1379	1335	1.95	0.87	0.74	0.85
16	A	1323	1281	16.33	7.60	0.73	0.85
17	A	1265	1225	0.31	4.97	0.74	0.85
18	A	1244	1205	35.45	3.10	0.47	0.64
19	A	1158	1121	5.06	1.01	0.10	0.19
20	A	1110	1075	6.81	3.48	0.59	0.74
21	A	1058	1024	42.38	2.67	0.69	0.81
22	A	975	944	51.65	3.56	0.75	0.86
23	A	918	889	2.28	0.39	0.70	0.82
24	A	862	834	1.44	10.96	0.12	0.21
25	A	765	740	0.90	0.39	0.47	0.64
26	A	464	449	7.65	0.22	0.42	0.59
27	A	314	304	7.07	0.28	0.43	0.60
28	A	240	232	95.98	3.26	0.75	0.85
29	A	215	208	1.83	0.09	0.68	0.81
30	A	141	136	7.98	0.18	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23686.3 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 22935.4 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/cc-pVTZ

A	B	C
0.48023	0.17014	0.14405

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	-0.515	0.130
C2	-0.633	0.639	-0.293
C3	0.764	0.546	0.297
O4	1.387	-0.633	-0.221
H5	-2.526	-0.431	-0.337
H6	-1.685	-0.522	1.214
H7	-1.106	-1.472	-0.158
H8	-0.544	0.665	-1.384
H9	-1.069	1.595	0.013
H10	0.706	0.501	1.393
H11	1.346	1.437	0.025
H12	2.250	-0.727	0.196

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5285	2.5444	2.9522	1.0922	1.0939	1.0906	2.1633	2.1659	2.7712	3.4872	3.7987
C2	1.5285		1.5200	2.3884	2.1748	2.1743	2.1676	1.0942	1.0949	2.1579	2.1575	3.2279
C3	2.5444	1.5200		1.4306	3.4906	2.8255	2.7893	2.1330	2.1310	1.0990	1.0978	1.9595
O4	2.9522	2.3884	1.4306		3.9198	3.3925	2.6311	2.6012	3.3243	2.0868	2.0851	0.9631
H5	1.0922	2.1748	3.4906	3.9198		1.7666	1.7696	2.4955	2.5207	3.7822	4.3142	4.8148
H6	1.0939	2.1743	2.8255	3.3925	1.7666		1.7669	3.0760	2.5112	2.6064	3.7999	4.0700
H7	1.0906	2.1676	2.7893	2.6311	1.7696	1.7669		2.5271	3.0726	3.0954	3.8090	3.4560
H8	2.1633	1.0942	2.1330	2.6012	2.4955	3.0760	2.5271		1.7585	3.0496	2.4800	3.4986
H9	2.1659	1.0949	2.1310	3.3243	2.5207	2.5112	3.0726	1.7585		2.5001	2.4197	4.0549
H10	2.7712	2.1579	1.0990	2.0868	3.7822	2.6064	3.0954	3.0496	2.5001		1.7774	2.3080
H11	3.4872	2.1575	1.0978	2.0851	4.3142	3.7999	3.8090	2.4800	2.4197	1.7774		2.3518
H12	3.7987	3.2279	1.9595	0.9631	4.8148	4.0700	3.4560	3.4986	4.0549	2.3080	2.3518

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	113.155	C1	C2	H8	110.039
C1	C2	H9	110.206	C2	C1	H5	111.075
C2	C1	H6	110.934	C2	C1	H7	110.591
C2	C3	O4	108.046	C2	C3	H10	109.924
C2	C3	H11	109.960	C3	C2	H8	108.259
C3	C2	H9	108.060	C3	O4	H12	108.304
O4	C3	H10	110.483	O4	C3	H11	110.418
H5	C1	H6	107.828	H5	C1	H7	108.331
H6	C1	H7	107.963	H8	C2	H9	106.900
H10	C3	H11	108.012

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.224
2	C	-0.096
3	C	0.067
4	O	-0.350
5	H	0.071
6	H	0.060
7	H	0.085
8	H	0.062
9	H	0.057
10	H	0.029
11	H	0.042
12	H	0.198

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

	x	y	z	Total
	0.672	0.866	0.954	1.453
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	7.031	0.090	0.144
y	0.090	6.239	-0.003
z	0.144	-0.003	5.842

<r²> (average value of r²) Å²

<r²>	95.393
(<r²>)^1/2	9.767

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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