CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-194.194281
Energy at 298.15K
HF Energy	-194.194281
Nuclear repulsion energy	132.527444

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/6-31G

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	3739	3739	9.62	144.27	0.31	0.48
2	A	3185	3185	17.41	39.07	0.75	0.86
3	A	3157	3157	47.40	52.26	0.56	0.72
4	A	3129	3129	19.22	82.59	0.75	0.85
5	A	3089	3089	67.26	106.48	0.13	0.23
6	A	3080	3080	28.81	99.82	0.05	0.09
7	A	3075	3075	18.42	93.51	0.53	0.69
8	A	3036	3036	49.15	98.35	0.15	0.26
9	A	1569	1569	2.81	8.61	0.70	0.83
10	A	1560	1560	10.52	12.84	0.75	0.86
11	A	1543	1543	9.20	26.03	0.75	0.86
12	A	1530	1530	3.47	20.51	0.75	0.86
13	A	1475	1475	7.01	2.52	0.49	0.66
14	A	1453	1453	5.31	3.48	0.69	0.82
15	A	1422	1422	0.58	1.88	0.74	0.85
16	A	1345	1345	11.59	21.67	0.72	0.84
17	A	1292	1292	1.42	11.01	0.74	0.85
18	A	1259	1259	36.30	10.58	0.75	0.85
19	A	1180	1180	7.09	2.88	0.56	0.72
20	A	1147	1147	3.13	4.08	0.59	0.74
21	A	1096	1096	44.25	4.02	0.63	0.78
22	A	1003	1003	63.29	5.33	0.68	0.81
23	A	955	955	4.08	0.97	0.75	0.85
24	A	898	898	2.03	11.54	0.19	0.31
25	A	803	803	1.05	0.91	0.47	0.64
26	A	489	489	9.78	0.33	0.57	0.73
27	A	336	336	12.36	0.60	0.60	0.75
28	A	272	272	160.49	7.07	0.74	0.85
29	A	236	236	10.23	0.32	0.74	0.85
30	A	148	148	12.05	0.15	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24249.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24249.7 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/6-31G

A	B	C
0.46516	0.17498	0.14600

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.510	-0.532	0.133
C2	-0.640	0.651	-0.294
C3	0.758	0.571	0.296
O4	1.361	-0.641	-0.216
H5	-2.502	-0.482	-0.325
H6	-1.639	-0.547	1.221
H7	-1.033	-1.468	-0.166
H8	-0.548	0.674	-1.386
H9	-1.098	1.599	0.015
H10	0.699	0.542	1.393
H11	1.348	1.450	0.005
H12	2.245	-0.788	0.164

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5297	2.5274	2.8941	1.0932	1.0956	1.0919	2.1650	2.1736	2.7614	3.4807	3.7639
C2	1.5297		1.5195	2.3832	2.1794	2.1745	2.1588	1.0954	1.0965	2.1573	2.1637	3.2567
C3	2.5274	1.5195		1.4472	3.4811	2.8018	2.7525	2.1312	2.1391	1.0993	1.0975	2.0192
O4	2.8941	2.3832	1.4472		3.8675	3.3273	2.5328	2.5964	3.3333	2.1036	2.1019	0.9734
H5	1.0932	2.1794	3.4811	3.8675		1.7711	1.7765	2.5059	2.5328	3.7745	4.3200	4.7816
H6	1.0956	2.1745	2.8018	3.3273	1.7711		1.7715	3.0781	2.5199	2.5854	3.7931	4.0322
H7	1.0919	2.1588	2.7525	2.5328	1.7765	1.7715		2.5121	3.0723	3.0774	3.7694	3.3635
H8	2.1650	1.0954	2.1312	2.5964	2.5059	3.0781	2.5121		1.7658	3.0486	2.4761	3.5128
H9	2.1736	1.0965	2.1391	3.3333	2.5328	2.5199	3.0723	1.7658		2.4986	2.4504	4.1097
H10	2.7614	2.1573	1.0993	2.1036	3.7745	2.5854	3.0774	3.0486	2.4986		1.7806	2.3809
H11	3.4807	2.1637	1.0975	2.1019	4.3200	3.7931	3.7694	2.4761	2.4504	1.7806		2.4158
H12	3.7639	3.2567	2.0192	0.9734	4.7816	4.0322	3.3635	3.5128	4.1097	2.3809	2.4158

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	111.968	C1	C2	H8	110.022
C1	C2	H9	110.641	C2	C1	H5	111.298
C2	C1	H6	110.759	C2	C1	H7	109.740
C2	C3	O4	106.875	C2	C3	H10	109.892
C2	C3	H11	110.500	C3	C2	H8	108.086
C3	C2	H9	108.632	C3	O4	H12	111.560
O4	C3	H10	110.655	O4	C3	H11	110.630
H5	C1	H6	108.027	H5	C1	H7	108.778
H6	C1	H7	108.154	H8	C2	H9	107.344
H10	C3	H11	108.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.441
2	C	-0.282
3	C	-0.044
4	O	-0.649
5	H	0.144
6	H	0.135
7	H	0.183
8	H	0.164
9	H	0.141
10	H	0.134
11	H	0.140
12	H	0.377

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

	x	y	z	Total
	0.925	1.093	1.211	1.875
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.135	-0.172	2.256
y	-0.172	-27.021	-0.746
z	2.256	-0.746	-26.911

Traceless
	x	y	z
x	4.831	-0.172	2.256
y	-0.172	-2.498	-0.746
z	2.256	-0.746	-2.333

Polar
3z²-r²	-4.665
x²-y²	4.886
xy	-0.172
xz	2.256
yz	-0.746

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

	x	y	z
x	5.824	-0.106	0.132
y	-0.106	5.183	0.059
z	0.132	0.059	4.896

<r²> (average value of r²) Å²

<r²>	94.335
(<r²>)^1/2	9.713

	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/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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