CCCBDB calculation results Page

using model chemistry: B1B95/Def2TZVPP

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 B1B95/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B1B95/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/Def2TZVPP

	hartrees
Energy at 0K	-194.329454
Energy at 298.15K
HF Energy	-194.329454
Nuclear repulsion energy	133.458666

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 B1B95/Def2TZVPP

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	3905	3905	34.99	107.97	0.25	0.41
2	A	3149	3149	22.75	36.40	0.75	0.86
3	A	3128	3128	44.20	56.05	0.56	0.72
4	A	3097	3097	18.21	88.40	0.70	0.82
5	A	3061	3061	50.90	124.77	0.06	0.11
6	A	3058	3058	24.24	159.61	0.02	0.04
7	A	3033	3033	38.63	93.59	0.75	0.85
8	A	2999	2999	62.98	130.45	0.09	0.17
9	A	1521	1521	3.11	4.61	0.66	0.80
10	A	1508	1508	7.55	3.68	0.75	0.86
11	A	1494	1494	7.37	9.55	0.75	0.86
12	A	1475	1475	2.78	9.44	0.75	0.86
13	A	1452	1452	3.93	1.58	0.13	0.23
14	A	1410	1410	3.98	0.42	0.74	0.85
15	A	1378	1378	0.76	1.04	0.75	0.86
16	A	1324	1324	18.95	7.86	0.73	0.84
17	A	1274	1274	0.99	5.19	0.73	0.85
18	A	1244	1244	37.52	2.10	0.45	0.62
19	A	1163	1163	6.75	1.00	0.08	0.15
20	A	1135	1135	22.16	3.83	0.54	0.70
21	A	1080	1080	35.93	2.69	0.69	0.82
22	A	997	997	44.55	3.31	0.75	0.86
23	A	925	925	2.00	0.18	0.57	0.72
24	A	881	881	1.90	10.16	0.12	0.21
25	A	772	772	0.65	0.30	0.60	0.75
26	A	474	474	7.86	0.21	0.50	0.66
27	A	320	320	6.82	0.28	0.41	0.58
28	A	244	244	102.68	2.38	0.74	0.85
29	A	223	223	3.08	0.05	0.63	0.77
30	A	142	142	8.52	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23932.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23932.5 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 B1B95/Def2TZVPP

A	B	C
0.48633	0.17302	0.14624

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.513	0.127
C2	-0.631	0.638	-0.288
C3	0.760	0.540	0.292
O4	1.374	-0.628	-0.217
H5	-2.515	-0.427	-0.323
H6	-1.657	-0.536	1.209
H7	-1.098	-1.464	-0.177
H8	-0.546	0.674	-1.375
H9	-1.063	1.589	0.026
H10	0.700	0.499	1.386
H11	1.338	1.429	0.023
H12	2.238	-0.725	0.180

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5172	2.5238	2.9245	1.0881	1.0899	1.0870	2.1517	2.1548	2.7516	3.4636	3.7719
C2	1.5172		1.5098	2.3720	2.1644	2.1620	2.1558	1.0905	1.0908	2.1427	2.1446	3.2098
C3	2.5238	1.5098		1.4149	3.4692	2.8000	2.7725	2.1217	2.1199	1.0956	1.0941	1.9485
O4	2.9245	2.3720	1.4149		3.8953	3.3512	2.6095	2.5927	3.3037	2.0720	2.0712	0.9555
H5	1.0881	2.1644	3.4692	3.8953		1.7592	1.7618	2.4889	2.5081	3.7564	4.2906	4.7882
H6	1.0899	2.1620	2.8000	3.3512	1.7592		1.7592	3.0621	2.5038	2.5805	3.7738	4.0329
H7	1.0870	2.1558	2.7725	2.6095	1.7618	1.7592		2.5120	3.0594	3.0865	3.7871	3.4351
H8	2.1517	1.0905	2.1217	2.5927	2.4889	3.0621	2.5120		1.7508	3.0336	2.4643	3.4817
H9	2.1548	1.0908	2.1199	3.3037	2.5081	2.5038	3.0594	1.7508		2.4792	2.4070	4.0338
H10	2.7516	2.1427	1.0956	2.0720	3.7564	2.5805	3.0865	3.0336	2.4792		1.7689	2.3054
H11	3.4636	2.1446	1.0941	2.0712	4.2906	3.7738	3.7871	2.4643	2.4070	1.7689		2.3389
H12	3.7719	3.2098	1.9485	0.9555	4.7882	4.0329	3.4351	3.4817	4.0338	2.3054	2.3389

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	112.970	C1	C2	H8	110.122
C1	C2	H9	110.359	C2	C1	H5	111.286
C2	C1	H6	110.981	C2	C1	H7	110.664
C2	C3	O4	108.348	C2	C3	H10	109.631
C2	C3	H11	109.863	C3	C2	H8	108.281
C3	C2	H9	108.124	C3	O4	H12	109.033
O4	C3	H10	110.600	O4	C3	H11	110.629
H5	C1	H6	107.751	H5	C1	H7	108.194
H6	C1	H7	107.828	H8	C2	H9	106.763
H10	C3	H11	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.279
2	C	-0.124
3	C	-0.030
4	O	-0.340
5	H	0.090
6	H	0.078
7	H	0.105
8	H	0.082
9	H	0.069
10	H	0.079
11	H	0.087
12	H	0.184

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

	x	y	z	Total
	0.687	0.891	0.950	1.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.952	-0.268	1.957
y	-0.268	-27.152	-0.566
z	1.957	-0.566	-26.817

Traceless
	x	y	z
x	4.032	-0.268	1.957
y	-0.268	-2.267	-0.566
z	1.957	-0.566	-1.765

Polar
3z²-r²	-3.530
x²-y²	4.200
xy	-0.268
xz	1.957
yz	-0.566

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

	x	y	z
x	6.964	0.098	0.109
y	0.098	6.253	-0.003
z	0.109	-0.003	5.889

<r²> (average value of r²) Å²

<r²>	94.225
(<r²>)^1/2	9.707

	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: B1B95/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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