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/6-31G(2df,p)

	hartrees
Energy at 0K	-194.375839
Energy at 298.15K	-194.384666
HF Energy	-194.375839
Nuclear repulsion energy	130.185153

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3667	13.32
2	A'	3107	2998	37.00
3	A'	3037	2931	32.09
4	A'	3028	2922	27.85
5	A'	2951	2848	63.39
6	A'	1536	1482	3.04
7	A'	1519	1466	2.64
8	A'	1503	1451	0.41
9	A'	1459	1407	5.53
10	A'	1415	1365	0.54
11	A'	1345	1298	6.16
12	A'	1258	1214	48.17
13	A'	1098	1060	6.75
14	A'	1059	1022	74.85
15	A'	1038	1002	19.44
16	A'	883	852	4.20
17	A'	447	432	9.58
18	A'	258	249	3.43
19	A"	3099	2991	72.10
20	A"	3072	2964	4.36
21	A"	2978	2873	62.73
22	A"	1513	1460	4.95
23	A"	1317	1271	0.21
24	A"	1263	1219	0.01
25	A"	1185	1143	1.29
26	A"	890	858	2.27
27	A"	754	728	0.66
28	A"	264	255	101.24
29	A"	226	218	3.00
30	A"	119	115	4.83

Unscaled Zero Point Vibrational Energy (zpe) 23710.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22880.5 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/6-31G(2df,p)

A	B	C
0.88312	0.12660	0.11806

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	1.232	0.000
C2	0.000	0.739	0.000
C3	0.097	-0.780	0.000
O4	1.477	-1.126	0.000
H5	-1.492	2.325	0.000
H6	-1.991	0.878	0.885
H7	-1.991	0.878	-0.885
H8	0.532	1.121	0.879
H9	0.532	1.121	-0.879
H10	-0.416	-1.187	0.888
H11	-0.416	-1.187	-0.888
H12	1.536	-2.088	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5307	2.5378	3.7583	1.0942	1.0961	1.0961	2.1708	2.1708	2.7761	2.7761	4.4650
C2	1.5307		1.5230	2.3795	2.1774	2.1829	2.1829	1.0963	1.0963	2.1613	2.1613	3.2180
C3	2.5378	1.5230		1.4229	3.4886	2.8090	2.8090	2.1394	2.1394	1.1029	1.1029	1.9446
O4	3.7583	2.3795	1.4229		4.5528	4.1018	4.1018	2.5911	2.5911	2.0919	2.0919	0.9642
H5	1.0942	2.1774	3.4886	4.5528		1.7684	1.7684	2.5144	2.5144	3.7790	3.7790	5.3525
H6	1.0961	2.1829	2.8090	4.1018	1.7684		1.7694	2.5348	3.0882	2.5966	3.1440	4.6923
H7	1.0961	2.1829	2.8090	4.1018	1.7684	1.7694		3.0882	2.5348	3.1440	2.5966	4.6923
H8	2.1708	1.0963	2.1394	2.5911	2.5144	2.5348	3.0882		1.7587	2.4946	3.0571	3.4754
H9	2.1708	1.0963	2.1394	2.5911	2.5144	3.0882	2.5348	1.7587		3.0571	2.4946	3.4754
H10	2.7761	2.1613	1.1029	2.0919	3.7790	2.5966	3.1440	2.4946	3.0571		1.7759	2.3261
H11	2.7761	2.1613	1.1029	2.0919	3.7790	3.1440	2.5966	3.0571	2.4946	1.7759		2.3261
H12	4.4650	3.2180	1.9446	0.9642	5.3525	4.6923	4.6923	3.4754	3.4754	2.3261	2.3261

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	112.418	C1	C2	H8	110.353
C1	C2	H9	110.353	C2	C1	H5	111.007
C2	C1	H6	111.330	C2	C1	H7	111.330
C2	C3	O4	107.703	C2	C3	H10	109.758
C2	C3	H11	109.758	C3	C2	H8	108.430
C3	C2	H9	108.430	C3	O4	H12	107.544
O4	C3	H10	111.193	O4	C3	H11	111.193
H5	C1	H6	107.681	H5	C1	H7	107.681
H6	C1	H7	107.633	H8	C2	H9	106.662
H10	C3	H11	107.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-194.376201
Energy at 298.15K
HF Energy	-194.376201
Nuclear repulsion energy	132.536094

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/6-31G(2df,p)

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	3801	3668	15.36	111.60	0.30	0.46
2	A	3126	3016	28.93	36.54	0.75	0.86
3	A	3100	2992	52.88	57.17	0.60	0.75
4	A	3070	2962	22.24	89.53	0.71	0.83
5	A	3033	2927	15.97	194.59	0.02	0.04
6	A	3032	2926	58.55	23.78	0.45	0.62
7	A	2988	2884	61.43	88.16	0.75	0.86
8	A	2959	2855	68.32	102.91	0.12	0.21
9	A	1530	1476	1.98	5.55	0.63	0.77
10	A	1522	1468	4.44	7.42	0.75	0.86
11	A	1507	1454	5.35	19.26	0.75	0.86
12	A	1487	1435	1.58	15.03	0.75	0.86
13	A	1455	1404	7.17	1.67	0.54	0.70
14	A	1410	1360	1.58	2.62	0.73	0.84
15	A	1375	1327	3.46	1.27	0.74	0.85
16	A	1325	1279	19.44	12.78	0.74	0.85
17	A	1264	1220	0.53	7.68	0.74	0.85
18	A	1250	1206	34.65	6.07	0.66	0.80
19	A	1160	1119	5.23	1.51	0.29	0.45
20	A	1118	1079	9.88	3.13	0.54	0.70
21	A	1061	1024	38.87	2.90	0.69	0.82
22	A	980	946	43.74	4.02	0.74	0.85
23	A	917	885	2.15	0.43	0.72	0.84
24	A	865	835	1.40	10.65	0.15	0.26
25	A	764	737	0.77	0.48	0.49	0.66
26	A	465	449	6.95	0.22	0.48	0.65
27	A	316	305	9.40	0.36	0.54	0.70
28	A	250	241	91.79	3.55	0.74	0.85
29	A	217	210	2.37	0.10	0.72	0.83
30	A	142	137	6.98	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23743.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22912.2 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 TPSSh/6-31G(2df,p)

A	B	C
0.47533	0.17174	0.14464

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	-0.518	0.130
C2	-0.634	0.648	-0.289
C3	0.772	0.547	0.293
O4	1.372	-0.639	-0.222
H5	-2.522	-0.442	-0.335
H6	-1.676	-0.533	1.217
H7	-1.086	-1.470	-0.164
H8	-0.551	0.682	-1.382
H9	-1.070	1.603	0.029
H10	0.718	0.515	1.394
H11	1.359	1.437	0.014
H12	2.232	-0.741	0.202

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5319	2.5460	2.9307	1.0946	1.0964	1.0931	2.1670	2.1733	2.7818	3.4939	3.7737
C2	1.5319		1.5248	2.3843	2.1810	2.1796	2.1693	1.0967	1.0970	2.1626	2.1644	3.2219
C3	2.5460	1.5248		1.4257	3.4966	2.8312	2.7801	2.1383	2.1397	1.1027	1.1016	1.9489
O4	2.9307	2.3843	1.4257		3.9011	3.3729	2.5952	2.6054	3.3249	2.0904	2.0895	0.9638
H5	1.0946	2.1810	3.4966	3.9011		1.7707	1.7749	2.4994	2.5342	3.7956	4.3262	4.7937
H6	1.0964	2.1796	2.8312	3.3729	1.7707		1.7706	3.0823	2.5181	2.6197	3.8132	4.0432
H7	1.0931	2.1693	2.7801	2.5952	1.7749	1.7706		2.5303	3.0789	3.1016	3.8023	3.4162
H8	2.1670	1.0967	2.1383	2.6054	2.4994	3.0823	2.5303		1.7630	3.0565	2.4827	3.5035
H9	2.1733	1.0970	2.1397	3.3249	2.5342	2.5181	3.0789	1.7630		2.4991	2.4349	4.0530
H10	2.7818	2.1626	1.1027	2.0904	3.7956	2.6197	3.1016	3.0565	2.4991		1.7788	2.2996
H11	3.4939	2.1644	1.1016	2.0895	4.3262	3.8132	3.8023	2.4827	2.4349	1.7788		2.3538
H12	3.7737	3.2219	1.9489	0.9638	4.7937	4.0432	3.4162	3.5035	4.0530	2.2996	2.3538

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	112.802	C1	C2	H8	109.950
C1	C2	H9	110.426	C2	C1	H5	111.189
C2	C1	H6	110.963	C2	C1	H7	110.344
C2	C3	O4	107.773	C2	C3	H10	109.750
C2	C3	H11	109.946	C3	C2	H8	108.203
C3	C2	H9	108.294	C3	O4	H12	107.730
O4	C3	H10	110.895	O4	C3	H11	110.882
H5	C1	H6	107.841	H5	C1	H7	108.454
H6	C1	H7	107.935	H8	C2	H9	106.966
H10	C3	H11	107.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.422
2	C	-0.214
3	C	-0.082
4	O	-0.450
5	H	0.129
6	H	0.127
7	H	0.155
8	H	0.130
9	H	0.116
10	H	0.103
11	H	0.105
12	H	0.301

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

	x	y	z	Total
	0.696	0.768	0.914	1.382
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	6.400	0.018	0.124
y	0.018	5.624	-0.002
z	0.124	-0.002	5.293

<r²> (average value of r²) Å²

<r²>	94.825
(<r²>)^1/2	9.738

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

using model chemistry: TPSSh/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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