CCCBDB calculation results Page

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2790	2964	22.05
2	A'	2750	2921	41.48
3	A'	2716	2885	5.14
4	A'	2695	2863	46.29
5	A'	2548	2707	193.18
6	A'	1348	1432	35.18
7	A'	1334	1417	50.92
8	A'	1313	1395	5.50
9	A'	1287	1367	0.65
10	A'	1273	1352	33.21
11	A'	1261	1340	37.39
12	A'	1249	1327	1.16
13	A'	1182	1256	14.06
14	A'	1128	1198	21.22
15	A'	1078	1145	59.43
16	A'	947	1006	28.61
17	A'	433	460	4.57
18	A'	284	301	7.03
19	A"	2702	2871	94.29
20	A"	2674	2841	26.97
21	A"	2653	2818	0.08
22	A"	1261	1340	38.80
23	A"	1158	1231	0.40
24	A"	1146	1218	7.17
25	A"	1089	1157	0.10
26	A"	907	964	8.65
27	A"	777	825	34.95
28	A"	152	161	0.00
29	A"	119	126	122.51
30	A"	54	57	9.70

Unscaled Zero Point Vibrational Energy (zpe) 21152.7 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 22472.6 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 PM6

A	B	C
0.85277	0.12845	0.11919

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

Geometric Data calculated at PM6

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.439	1.229	0.000
C2	0.000	0.730	0.000
C3	0.060	-0.798	0.000
O4	1.474	-1.096	0.000
H5	-1.472	2.326	0.000
H6	-1.989	0.888	0.885
H7	-1.989	0.888	-0.885
H8	0.552	1.118	0.881
H9	0.552	1.118	-0.881
H10	-0.397	-1.238	0.903
H11	-0.397	-1.238	-0.903
H12	1.615	-2.059	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5229	2.5217	3.7275	1.0970	1.0962	1.0962	2.1797	2.1797	2.8264	2.8264	4.4879
C2	1.5229		1.5298	2.3473	2.1712	2.1824	2.1824	1.1091	1.1091	2.2014	2.2014	3.2234
C3	2.5217	1.5298		1.4449	3.4800	2.7977	2.7977	2.1651	2.1651	1.1035	1.1035	2.0017
O4	3.7275	2.3473	1.4449		4.5160	4.0883	4.0883	2.5548	2.5548	2.0824	2.0824	0.9733
H5	1.0970	2.1712	3.4800	4.5160		1.7651	1.7651	2.5167	2.5167	3.8305	3.8305	5.3631
H6	1.0962	2.1824	2.7977	4.0883	1.7651		1.7696	2.5510	3.1023	2.6562	3.2018	4.7392
H7	1.0962	2.1824	2.7977	4.0883	1.7651	1.7696		3.1023	2.5510	3.2018	2.6562	4.7392
H8	2.1797	1.1091	2.1651	2.5548	2.5167	2.5510	3.1023		1.7613	2.5394	3.1032	3.4639
H9	2.1797	1.1091	2.1651	2.5548	2.5167	3.1023	2.5510	1.7613		3.1032	2.5394	3.4639
H10	2.8264	2.2014	1.1035	2.0824	3.8305	2.6562	3.2018	2.5394	3.1032		1.8061	2.3533
H11	2.8264	2.2014	1.1035	2.0824	3.8305	3.2018	2.6562	3.1032	2.5394	1.8061		2.3533
H12	4.4879	3.2234	2.0017	0.9733	5.3631	4.7392	4.7392	3.4639	3.4639	2.3533	2.3533

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	111.397	C1	C2	H8	110.838
C1	C2	H9	110.838	C2	C1	H5	110.894
C2	C1	H6	111.844	C2	C1	H7	111.844
C2	C3	O4	104.164	C2	C3	H10	112.432
C2	C3	H11	112.432	C3	C2	H8	109.222
C3	C2	H9	109.222	C3	O4	H12	110.218
O4	C3	H10	108.864	O4	C3	H11	108.864
H5	C1	H6	107.186	H5	C1	H7	107.186
H6	C1	H7	107.639	H8	C2	H9	105.119
H10	C3	H11	109.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PM6 Charges (e)

Number	Element	Mulliken
1	C	-0.461
2	C	-0.251
3	C	0.008
4	O	-0.562
5	H	0.152
6	H	0.148
7	H	0.148
8	H	0.150
9	H	0.150
10	H	0.108
11	H	0.108
12	H	0.303

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

	x	y	z	Total
	-1.796	-0.799	0.000	1.965
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	3.863	-0.440	0.000
y	-0.440	3.826	0.000
z	0.000	0.000	2.890

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PM6

	hartrees
Energy at 0K
Energy at 298.15K	-0.094355
HF Energy	-0.094355
Nuclear repulsion energy	95.365699

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 PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2789	2963	20.69
2	A	2740	2911	46.55
3	A	2716	2886	11.87
4	A	2701	2870	73.66
5	A	2696	2864	46.60
6	A	2665	2831	20.28
7	A	2657	2823	15.14
8	A	2549	2708	183.53
9	A	1344	1428	33.20
10	A	1334	1418	39.00
11	A	1312	1393	2.58
12	A	1293	1374	4.32
13	A	1270	1349	18.94
14	A	1262	1341	46.17
15	A	1261	1339	36.29
16	A	1250	1328	4.09
17	A	1193	1268	15.34
18	A	1188	1262	27.89
19	A	1139	1211	19.85
20	A	1122	1191	14.41
21	A	1100	1168	6.00
22	A	1001	1063	51.51
23	A	952	1012	23.98
24	A	913	970	8.47
25	A	806	856	17.89
26	A	414	440	7.36
27	A	357	379	7.60
28	A	160	170	1.14
29	A	110	117	129.71
30	A	25	26	1.25

Unscaled Zero Point Vibrational Energy (zpe) 21158.8 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 22479.1 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 PM6

A	B	C
0.55239	0.14742	0.13895

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

Geometric Data calculated at PM6

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.672	-0.413	0.144
C2	-0.585	0.508	-0.398
C3	0.702	0.453	0.428
O4	1.551	-0.486	-0.272
H5	-2.561	-0.397	-0.497
H6	-1.988	-0.126	1.153
H7	-1.321	-1.452	0.188
H8	-0.335	0.217	-1.444
H9	-0.955	1.549	-0.450
H10	0.538	0.097	1.458
H11	1.223	1.427	0.448
H12	2.323	-0.716	0.275

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5247	2.5431	3.2506	1.0961	1.0951	1.0981	2.1696	2.1721	2.6220	3.4438	4.0085
C2	1.5247		1.5301	2.3592	2.1756	2.1855	2.1749	1.1140	1.1063	2.2084	2.1974	3.2258
C3	2.5431	1.5301		1.4460	3.4963	2.8459	2.7895	2.1523	2.1724	1.1024	1.1047	2.0040
O4	3.2506	2.3592	1.4460		4.1189	3.8320	3.0650	2.3286	3.2334	2.0876	2.0698	0.9732
H5	1.0961	2.1756	3.4963	4.1189		1.7673	1.7667	2.4956	2.5235	3.6979	4.3055	4.9545
H6	1.0951	2.1855	2.8459	3.8320	1.7673		1.7705	3.0973	2.5383	2.5550	3.6360	4.4389
H7	1.0981	2.1749	2.7895	3.0650	1.7667	1.7705		2.5343	3.0907	2.7338	3.8511	3.7186
H8	2.1696	1.1140	2.1523	2.3286	2.4956	3.0973	2.5343		1.7744	3.0328	2.7329	3.2991
H9	2.1721	1.1063	2.1724	3.2334	2.5235	2.5383	3.0907	1.7744		2.8251	2.3593	4.0499
H10	2.6220	2.2084	1.1024	2.0876	3.6979	2.5550	2.7338	3.0328	2.8251		1.8046	2.2903
H11	3.4438	2.1974	1.1047	2.0698	4.3055	3.6360	3.8511	2.7329	2.3593	1.8046		2.4146
H12	4.0085	3.2258	2.0040	0.9732	4.9545	4.4389	3.7186	3.2991	4.0499	2.2903	2.4146

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	112.710	C1	C2	H8	109.631
C1	C2	H9	110.282	C2	C1	H5	111.166
C2	C1	H6	112.027	C2	C1	H7	110.990
C2	C3	O4	104.846	C2	C3	H10	113.037
C2	C3	H11	112.007	C3	C2	H8	107.941
C3	C2	H9	109.934	C3	O4	H12	110.330
O4	C3	H10	109.260	O4	C3	H11	107.728
H5	C1	H6	107.524	H5	C1	H7	107.254
H6	C1	H7	107.661	H8	C2	H9	106.101
H10	C3	H11	109.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PM6

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: PM6

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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