CCCBDB calculation results Page

using model chemistry: M06-2X/daug-cc-pVTZ

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 M06-2X/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.337698
Energy at 298.15K
HF Energy	-194.337698
Nuclear repulsion energy	133.201958

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/daug-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	3901	3901	47.65	105.41	0.22	0.36
2	A	3150	3150	17.44	33.76	0.75	0.86
3	A	3131	3131	36.37	50.29	0.50	0.67
4	A	3102	3102	15.75	76.62	0.69	0.82
5	A	3068	3068	55.91	106.23	0.08	0.15
6	A	3063	3063	15.33	185.60	0.01	0.02
7	A	3050	3050	20.93	84.27	0.65	0.79
8	A	3016	3016	52.29	126.12	0.08	0.15
9	A	1528	1528	3.24	3.22	0.72	0.84
10	A	1512	1512	7.82	1.82	0.75	0.86
11	A	1499	1499	7.10	5.99	0.75	0.86
12	A	1481	1481	2.49	6.82	0.74	0.85
13	A	1452	1452	5.06	0.77	0.13	0.22
14	A	1412	1412	3.49	0.23	0.75	0.86
15	A	1379	1379	0.90	0.83	0.73	0.84
16	A	1325	1325	18.77	4.99	0.70	0.83
17	A	1278	1278	1.28	2.72	0.72	0.84
18	A	1243	1243	40.22	1.42	0.36	0.53
19	A	1166	1166	8.70	1.28	0.09	0.16
20	A	1139	1139	22.62	4.27	0.44	0.61
21	A	1080	1080	37.81	2.60	0.65	0.78
22	A	1001	1001	37.51	3.17	0.71	0.83
23	A	928	928	1.70	0.26	0.47	0.64
24	A	882	882	2.08	12.29	0.09	0.16
25	A	777	777	0.57	0.30	0.33	0.49
26	A	480	480	7.95	0.24	0.52	0.68
27	A	330	330	4.19	0.32	0.26	0.41
28	A	235	235	43.97	0.97	0.69	0.81
29	A	223	223	61.53	0.81	0.75	0.86
30	A	137	137	13.13	0.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23984.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23984.3 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/daug-cc-pVTZ

A	B	C
0.48129	0.17321	0.14607

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

Geometric Data calculated at M06-2X/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	-0.519	0.128
C2	-0.634	0.644	-0.290
C3	0.759	0.545	0.295
O4	1.372	-0.630	-0.218
H5	-2.519	-0.430	-0.307
H6	-1.634	-0.551	1.213
H7	-1.093	-1.465	-0.194
H8	-0.547	0.679	-1.378
H9	-1.072	1.592	0.029
H10	0.698	0.497	1.388
H11	1.345	1.429	0.025
H12	2.243	-0.730	0.171

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5231	2.5250	2.9192	1.0891	1.0913	1.0883	2.1581	2.1610	2.7495	3.4694	3.7735
C2	1.5231		1.5147	2.3776	2.1697	2.1647	2.1600	1.0916	1.0918	2.1479	2.1520	3.2212
C3	2.5250	1.5147		1.4204	3.4731	2.7874	2.7761	2.1269	2.1267	1.0961	1.0942	1.9595
O4	2.9192	2.3776	1.4204		3.8973	3.3298	2.6023	2.5969	3.3123	2.0742	2.0733	0.9586
H5	1.0891	2.1697	3.4731	3.8973		1.7634	1.7656	2.5032	2.5091	3.7528	4.3007	4.7952
H6	1.0913	2.1647	2.7874	3.3298	1.7634		1.7631	3.0668	2.5116	2.5620	3.7683	4.0181
H7	1.0883	2.1600	2.7761	2.6023	1.7656	1.7631		2.5090	3.0647	3.0914	3.7896	3.4349
H8	2.1581	1.0916	2.1269	2.5969	2.5032	3.0668	2.5090		1.7568	3.0389	2.4717	3.4882
H9	2.1610	1.0918	2.1267	3.3123	2.5091	2.5116	3.0647	1.7568		2.4863	2.4224	4.0496
H10	2.7495	2.1479	1.0961	2.0742	3.7528	2.5620	3.0914	3.0389	2.4863		1.7735	2.3179
H11	3.4694	2.1520	1.0942	2.0733	4.3007	3.7683	3.7896	2.4717	2.4224	1.7735		2.3425
H12	3.7735	3.2212	1.9595	0.9586	4.7952	4.0181	3.4349	3.4882	4.0496	2.3179	2.3425

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	112.443	C1	C2	H8	110.158
C1	C2	H9	110.375	C2	C1	H5	111.236
C2	C1	H6	110.701	C2	C1	H7	110.508
C2	C3	O4	108.157	C2	C3	H10	109.670
C2	C3	H11	110.104	C3	C2	H8	108.288
C3	C2	H9	108.259	C3	O4	H12	109.363
O4	C3	H10	110.363	O4	C3	H11	110.405
H5	C1	H6	107.949	H5	C1	H7	108.361
H6	C1	H7	107.973	H8	C2	H9	107.143
H10	C3	H11	108.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.460
2	C	-0.315
3	C	-0.964
4	O	-0.938
5	H	0.416
6	H	0.506
7	H	0.372
8	H	0.529
9	H	0.467
10	H	0.636
11	H	0.580
12	H	0.170

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

	x	y	z	Total
	0.648	0.961	0.979	1.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.178	-0.179	1.996
y	-0.179	-27.454	-0.575
z	1.996	-0.575	-27.090

Traceless
	x	y	z
x	4.094	-0.179	1.996
y	-0.179	-2.320	-0.575
z	1.996	-0.575	-1.774

Polar
3z²-r²	-3.547
x²-y²	4.276
xy	-0.179
xz	1.996
yz	-0.575

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

	x	y	z
x	7.208	0.089	0.082
y	0.089	6.507	-0.017
z	0.082	-0.017	6.091

<r²> (average value of r²) Å²

<r²>	94.515
(<r²>)^1/2	9.722

	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: M06-2X/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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