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 M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.328267
Energy at 298.15K
HF Energy	-194.328267
Nuclear repulsion energy	130.891164

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 M06-2X/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'	3919	3919	43.19	113.65	0.24	0.39
2	A'	3133	3133	23.84	68.11	0.56	0.72
3	A'	3063	3063	28.67	53.67	0.13	0.23
4	A'	3053	3053	16.89	193.30	0.01	0.01
5	A'	3002	3002	47.62	111.92	0.05	0.09
6	A'	1533	1533	5.24	2.81	0.75	0.86
7	A'	1512	1512	5.55	0.18	0.47	0.64
8	A'	1498	1498	0.87	10.15	0.73	0.84
9	A'	1459	1459	3.04	0.72	0.44	0.61
10	A'	1415	1415	1.58	0.10	0.25	0.40
11	A'	1347	1347	8.88	0.38	0.40	0.57
12	A'	1258	1258	49.83	1.75	0.72	0.84
13	A'	1123	1123	49.40	8.53	0.37	0.54
14	A'	1085	1085	58.46	2.78	0.12	0.22
15	A'	1059	1059	2.98	2.92	0.47	0.64
16	A'	897	897	5.35	7.86	0.16	0.28
17	A'	464	464	10.58	2.13	0.21	0.35
18	A'	277	277	3.98	0.07	0.23	0.38
19	A"	3122	3122	48.84	6.14	0.75	0.86
20	A"	3098	3098	2.64	77.62	0.75	0.86
21	A"	3033	3033	32.85	76.42	0.75	0.86
22	A"	1506	1506	7.78	4.28	0.75	0.86
23	A"	1323	1323	0.07	6.60	0.75	0.86
24	A"	1272	1272	0.19	0.11	0.75	0.86
25	A"	1189	1189	0.99	0.35	0.75	0.86
26	A"	901	901	1.89	0.05	0.75	0.86
27	A"	762	762	0.96	0.09	0.75	0.86
28	A"	273	273	112.62	1.53	0.75	0.86
29	A"	232	232	2.55	0.05	0.75	0.86
30	A"	128	128	5.71	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23967.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23967.1 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.89185	0.12810	0.11947

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	1.211	0.000
C2	0.000	0.745	0.000
C3	0.101	-0.766	0.000
O4	1.472	-1.121	0.000
H5	-1.515	2.298	0.000
H6	-1.980	0.847	0.881
H7	-1.980	0.847	-0.881
H8	0.526	1.126	0.877
H9	0.526	1.126	-0.877
H10	-0.404	-1.170	0.886
H11	-0.404	-1.170	-0.886
H12	1.554	-2.075	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5238	2.5138	3.7388	1.0889	1.0912	1.0912	2.1639	2.1639	2.7479	2.7479	4.4532
C2	1.5238		1.5144	2.3760	2.1700	2.1700	2.1700	1.0916	1.0916	2.1478	2.1478	3.2198
C3	2.5138	1.5144		1.4158	3.4647	2.7769	2.7769	2.1289	2.1289	1.0965	1.0965	1.9557
O4	3.7388	2.3760	1.4158		4.5398	4.0700	4.0700	2.5909	2.5909	2.0750	2.0750	0.9580
H5	1.0889	2.1700	3.4647	4.5398		1.7611	1.7611	2.5114	2.5114	3.7481	3.7481	5.3430
H6	1.0912	2.1700	2.7769	4.0700	1.7611		1.7628	2.5218	3.0743	2.5597	3.1104	4.6699
H7	1.0912	2.1700	2.7769	4.0700	1.7611	1.7628		3.0743	2.5218	3.1104	2.5597	4.6699
H8	2.1639	1.0916	2.1289	2.5909	2.5114	2.5218	3.0743		1.7541	2.4774	3.0406	3.4751
H9	2.1639	1.0916	2.1289	2.5909	2.5114	3.0743	2.5218	1.7541		3.0406	2.4774	3.4751
H10	2.7479	2.1478	1.0965	2.0750	3.7481	2.5597	3.1104	2.4774	3.0406		1.7715	2.3322
H11	2.7479	2.1478	1.0965	2.0750	3.7481	3.1104	2.5597	3.0406	2.4774	1.7715		2.3322
H12	4.4532	3.2198	1.9557	0.9580	5.3430	4.6699	4.6699	3.4751	3.4751	2.3322	2.3322

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	111.669	C1	C2	H8	110.576
C1	C2	H9	110.576	C2	C1	H5	111.221
C2	C1	H6	111.086	C2	C1	H7	111.086
C2	C3	O4	108.315	C2	C3	H10	109.660
C2	C3	H11	109.660	C3	C2	H8	108.472
C3	C2	H9	108.472	C3	O4	H12	109.435
O4	C3	H10	110.720	O4	C3	H11	110.720
H5	C1	H6	107.766	H5	C1	H7	107.766
H6	C1	H7	107.753	H8	C2	H9	106.923
H10	C3	H11	107.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	C	-0.267
3	C	-0.119
4	O	-0.628
5	H	0.185
6	H	0.201
7	H	0.201
8	H	0.209
9	H	0.209
10	H	0.201
11	H	0.201
12	H	0.232

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

	x	y	z	Total
	-1.206	-0.911	0.000	1.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.935	-0.955	0.000
y	-0.955	-22.111	0.000
z	0.000	0.000	-26.860

Traceless
	x	y	z
x	-5.449	-0.955	0.000
y	-0.955	6.286	0.000
z	0.000	0.000	-0.837

Polar
3z²-r²	-1.673
x²-y²	-7.824
xy	-0.955
xz	0.000
yz	0.000

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

	x	y	z
x	6.854	-0.646	0.000
y	-0.646	6.793	0.000
z	0.000	0.000	5.754

<r²> (average value of r²) Å²

<r²>	106.538
(<r²>)^1/2	10.322

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.328536
Energy at 298.15K
HF Energy	-194.328536
Nuclear repulsion energy	133.223457

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 M06-2X/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	3922	3922	46.29	101.99	0.24	0.39
2	A	3144	3144	17.10	33.78	0.75	0.86
3	A	3124	3124	35.61	49.91	0.52	0.69
4	A	3094	3094	15.89	74.69	0.69	0.82
5	A	3060	3060	57.82	79.10	0.11	0.19
6	A	3056	3056	12.18	185.69	0.01	0.01
7	A	3041	3041	21.75	83.70	0.67	0.80
8	A	3006	3006	52.13	114.56	0.08	0.15
9	A	1530	1530	3.47	3.16	0.75	0.86
10	A	1513	1513	8.01	1.98	0.75	0.86
11	A	1500	1500	7.49	6.08	0.75	0.86
12	A	1483	1483	2.81	6.60	0.72	0.84
13	A	1454	1454	4.77	0.94	0.11	0.19
14	A	1413	1413	3.69	0.23	0.71	0.83
15	A	1378	1378	0.83	0.87	0.74	0.85
16	A	1323	1323	20.13	5.04	0.71	0.83
17	A	1279	1279	1.71	2.82	0.73	0.85
18	A	1243	1243	40.32	1.56	0.41	0.58
19	A	1167	1167	9.28	1.00	0.09	0.17
20	A	1142	1142	22.44	4.30	0.43	0.60
21	A	1079	1079	37.79	2.74	0.63	0.77
22	A	1002	1002	34.53	3.09	0.72	0.84
23	A	927	927	1.73	0.28	0.52	0.68
24	A	881	881	2.32	11.98	0.09	0.17
25	A	777	777	0.52	0.31	0.32	0.49
26	A	481	481	7.95	0.21	0.49	0.65
27	A	330	330	4.02	0.26	0.26	0.41
28	A	233	233	23.96	0.60	0.70	0.82
29	A	223	223	83.64	1.23	0.75	0.86
30	A	140	140	13.47	0.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23973.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23973.2 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.48089	0.17343	0.14619

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.524	-0.519	0.128
C2	-0.634	0.646	-0.290
C3	0.761	0.543	0.295
O4	1.369	-0.630	-0.218
H5	-2.519	-0.431	-0.307
H6	-1.633	-0.552	1.213
H7	-1.091	-1.464	-0.196
H8	-0.548	0.683	-1.378
H9	-1.072	1.593	0.032
H10	0.700	0.496	1.389
H11	1.348	1.428	0.025
H12	2.239	-0.734	0.169

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5242	2.5256	2.9160	1.0894	1.0916	1.0886	2.1595	2.1625	2.7506	3.4708	3.7696
C2	1.5242		1.5160	2.3761	2.1710	2.1659	2.1609	1.0921	1.0923	2.1490	2.1533	3.2201
C3	2.5256	1.5160		1.4177	3.4744	2.7883	2.7751	2.1286	2.1289	1.0967	1.0948	1.9575
O4	2.9160	2.3761	1.4177		3.8945	3.3269	2.5979	2.5970	3.3115	2.0732	2.0722	0.9579
H5	1.0894	2.1710	3.4744	3.8945		1.7639	1.7662	2.5044	2.5113	3.7544	4.3029	4.7916
H6	1.0916	2.1659	2.7883	3.3269	1.7639		1.7637	3.0684	2.5127	2.5632	3.7701	4.0145
H7	1.0886	2.1609	2.7751	2.5979	1.7662	1.7637		2.5103	3.0661	3.0917	3.7892	3.4288
H8	2.1595	1.0921	2.1286	2.5970	2.5044	3.0684	2.5103		1.7579	3.0407	2.4730	3.4883
H9	2.1625	1.0923	2.1289	3.3115	2.5113	2.5127	3.0661	1.7579		2.4871	2.4252	4.0496
H10	2.7506	2.1490	1.0967	2.0732	3.7544	2.5632	3.0917	3.0407	2.4871		1.7742	2.3172
H11	3.4708	2.1533	1.0948	2.0722	4.3029	3.7701	3.7892	2.4730	2.4252	1.7742		2.3427
H12	3.7696	3.2201	1.9575	0.9579	4.7916	4.0145	3.4288	3.4883	4.0496	2.3172	2.3427

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	112.345	C1	C2	H8	110.158
C1	C2	H9	110.388	C2	C1	H5	111.239
C2	C1	H6	110.701	C2	C1	H7	110.482
C2	C3	O4	108.125	C2	C3	H10	109.634
C2	C3	H11	110.079	C3	C2	H8	108.303
C3	C2	H9	108.310	C3	O4	H12	109.448
O4	C3	H10	110.431	O4	C3	H11	110.461
H5	C1	H6	107.944	H5	C1	H7	108.373
H6	C1	H7	107.990	H8	C2	H9	107.169
H10	C3	H11	108.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.654
2	C	-0.305
3	C	-0.058
4	O	-0.614
5	H	0.183
6	H	0.199
7	H	0.218
8	H	0.220
9	H	0.199
10	H	0.198
11	H	0.180
12	H	0.233

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

	x	y	z	Total
	0.659	0.951	0.987	1.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.129	-0.171	2.016
y	-0.171	-27.435	-0.592
z	2.016	-0.592	-27.096

Traceless
	x	y	z
x	4.137	-0.171	2.016
y	-0.171	-2.323	-0.592
z	2.016	-0.592	-1.814

Polar
3z²-r²	-3.628
x²-y²	4.307
xy	-0.171
xz	2.016
yz	-0.592

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

	x	y	z
x	7.070	0.080	0.083
y	0.080	6.354	-0.024
z	0.083	-0.024	5.944

<r²> (average value of r²) Å²

<r²>	94.456
(<r²>)^1/2	9.719

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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: M06-2X/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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