CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-193.198933
Energy at 298.15K	-193.208068
HF Energy	-193.198933
Nuclear repulsion energy	131.326387

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4184	3792	57.09
2	A'	3220	2919	55.28
3	A'	3169	2873	27.82
4	A'	3155	2859	48.80
5	A'	3125	2833	57.69
6	A'	1651	1497	3.74
7	A'	1628	1476	5.53
8	A'	1611	1460	0.89
9	A'	1590	1441	4.03
10	A'	1539	1395	0.58
11	A'	1469	1331	8.90
12	A'	1355	1229	75.33
13	A'	1186	1075	29.68
14	A'	1164	1055	85.84
15	A'	1098	995	3.68
16	A'	946	857	4.39
17	A'	488	443	10.80
18	A'	296	268	4.19
19	A"	3219	2918	115.22
20	A"	3191	2892	0.07
21	A"	3145	2851	45.58
22	A"	1615	1464	6.03
23	A"	1430	1297	0.01
24	A"	1377	1248	0.39
25	A"	1290	1169	2.45
26	A"	968	878	1.97
27	A"	816	740	0.28
28	A"	282	256	120.27
29	A"	246	223	6.94
30	A"	138	125	6.01

Unscaled Zero Point Vibrational Energy (zpe) 25295.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 22928.1 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 HF/Def2TZVPP

A	B	C
0.90559	0.12797	0.11948

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.442	1.227	0.000
C2	0.000	0.739	0.000
C3	0.102	-0.771	0.000
O4	1.459	-1.130	0.000
H5	-1.484	2.308	0.000
H6	-1.977	0.877	0.876
H7	-1.977	0.877	-0.876
H8	0.523	1.120	0.870
H9	0.523	1.120	-0.870
H10	-0.391	-1.182	0.877
H11	-0.391	-1.182	-0.877
H12	1.542	-2.064	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5221	2.5251	3.7381	1.0824	1.0844	1.0844	2.1518	2.1518	2.7705	2.7705	4.4428
C2	1.5221		1.5142	2.3717	2.1597	2.1671	2.1671	1.0840	1.0840	2.1479	2.1479	3.2000
C3	2.5251	1.5142		1.4041	3.4641	2.7943	2.7943	2.1238	2.1238	1.0867	1.0867	1.9357
O4	3.7381	2.3717	1.4041		4.5263	4.0753	4.0753	2.5875	2.5875	2.0484	2.0484	0.9378
H5	1.0824	2.1597	3.4641	4.5263		1.7489	1.7489	2.4897	2.4897	3.7611	3.7611	5.3179
H6	1.0844	2.1671	2.7943	4.0753	1.7489		1.7517	2.5125	3.0593	2.5993	3.1352	4.6700
H7	1.0844	2.1671	2.7943	4.0753	1.7489	1.7517		3.0593	2.5125	3.1352	2.5993	4.6700
H8	2.1518	1.0840	2.1238	2.5875	2.4897	2.5125	3.0593		1.7395	2.4766	3.0307	3.4545
H9	2.1518	1.0840	2.1238	2.5875	2.4897	3.0593	2.5125	1.7395		3.0307	2.4766	3.4545
H10	2.7705	2.1479	1.0867	2.0484	3.7611	2.5993	3.1352	2.4766	3.0307		1.7545	2.2992
H11	2.7705	2.1479	1.0867	2.0484	3.7611	3.1352	2.5993	3.0307	2.4766	1.7545		2.2992
H12	4.4428	3.2000	1.9357	0.9378	5.3179	4.6700	4.6700	3.4545	3.4545	2.2992	2.2992

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	112.532	C1	C2	H8	110.182
C1	C2	H9	110.182	C2	C1	H5	110.902
C2	C1	H6	111.378	C2	C1	H7	111.378
C2	C3	O4	108.663	C2	C3	H10	110.264
C2	C3	H11	110.264	C3	C2	H8	108.519
C3	C2	H9	108.519	C3	O4	H12	109.893
O4	C3	H10	109.996	O4	C3	H11	109.996
H5	C1	H6	107.635	H5	C1	H7	107.635
H6	C1	H7	107.732	H8	C2	H9	106.715
H10	C3	H11	107.655

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.192
2	C	-0.009
3	C	0.140
4	O	-0.414
5	H	0.063
6	H	0.047
7	H	0.047
8	H	0.032
9	H	0.032
10	H	0.028
11	H	0.028
12	H	0.195

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

	x	y	z	Total
	-1.191	-0.984	0.000	1.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.849	-0.911	0.000
y	-0.911	-21.959	0.000
z	0.000	0.000	-26.608

Traceless
	x	y	z
x	-5.565	-0.911	0.000
y	-0.911	6.270	0.000
z	0.000	0.000	-0.704

Polar
3z²-r²	-1.409
x²-y²	-7.890
xy	-0.911
xz	0.000
yz	0.000

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

	x	y	z
x	6.223	-0.508	0.000
y	-0.508	6.265	0.000
z	0.000	0.000	5.397

<r²> (average value of r²) Å²

<r²>	106.349
(<r²>)^1/2	10.313

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-193.198735
Energy at 298.15K
HF Energy	-193.198735
Nuclear repulsion energy	133.398804

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 HF/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	4187	3795	58.96	89.13	0.26	0.41
2	A	3241	2938	43.42	34.83	0.70	0.82
3	A	3212	2911	83.97	57.06	0.48	0.65
4	A	3189	2890	31.37	82.91	0.68	0.81
5	A	3166	2870	63.48	207.42	0.04	0.08
6	A	3157	2861	73.82	120.13	0.16	0.27
7	A	3147	2852	10.44	73.14	0.68	0.81
8	A	3126	2833	61.87	93.97	0.15	0.27
9	A	1649	1495	2.41	4.12	0.73	0.85
10	A	1625	1473	7.82	2.05	0.72	0.83
11	A	1611	1460	6.25	8.27	0.74	0.85
12	A	1600	1450	1.13	10.27	0.72	0.84
13	A	1584	1435	5.64	1.64	0.02	0.04
14	A	1539	1395	2.48	0.48	0.62	0.76
15	A	1500	1360	1.86	0.84	0.75	0.86
16	A	1430	1296	24.60	7.76	0.70	0.82
17	A	1382	1253	2.59	4.19	0.73	0.85
18	A	1348	1222	59.70	0.82	0.65	0.79
19	A	1262	1144	10.36	1.15	0.10	0.18
20	A	1211	1098	13.90	4.54	0.61	0.76
21	A	1149	1041	62.08	2.75	0.57	0.72
22	A	1064	964	24.27	5.33	0.75	0.86
23	A	997	903	2.32	0.61	0.72	0.83
24	A	911	825	1.48	13.27	0.11	0.20
25	A	833	755	0.82	0.73	0.28	0.44
26	A	511	463	9.02	0.22	0.57	0.73
27	A	347	315	7.38	0.27	0.23	0.38
28	A	266	241	118.67	1.92	0.74	0.85
29	A	241	219	3.92	0.05	0.48	0.65
30	A	150	136	7.32	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25315.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 22945.8 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 HF/Def2TZVPP

A	B	C
0.49401	0.16982	0.14437

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.550	-0.508	0.125
C2	-0.629	0.635	-0.287
C3	0.768	0.530	0.293
O4	1.390	-0.623	-0.213
H5	-2.535	-0.385	-0.310
H6	-1.667	-0.546	1.203
H7	-1.154	-1.461	-0.201
H8	-0.550	0.675	-1.368
H9	-1.053	1.583	0.034
H10	0.715	0.486	1.379
H11	1.341	1.414	0.026
H12	2.247	-0.720	0.156

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5249	2.5453	2.9609	1.0838	1.0853	1.0816	2.1512	2.1514	2.7732	3.4729	3.8026
C2	1.5249		1.5163	2.3801	2.1616	2.1658	2.1630	1.0849	1.0860	2.1455	2.1412	3.2099
C3	2.5453	1.5163		1.4039	3.4797	2.8131	2.8113	2.1253	2.1194	1.0881	1.0869	1.9407
O4	2.9609	2.3801	1.4039		3.9327	3.3693	2.6784	2.6041	3.3003	2.0537	2.0517	0.9383
H5	1.0838	2.1616	3.4797	3.9327		1.7519	1.7537	2.4861	2.4871	3.7646	4.2859	4.8159
H6	1.0853	2.1658	2.8131	3.3693	1.7519		1.7528	3.0573	2.5049	2.6015	3.7778	4.0551
H7	1.0816	2.1630	2.8113	2.6784	1.7537	1.7528		2.5079	3.0546	3.1275	3.8137	3.4994
H8	2.1512	1.0849	2.1253	2.6041	2.4861	3.0573	2.5079		1.7439	3.0300	2.4626	3.4771
H9	2.1514	1.0860	2.1194	3.3003	2.4871	2.5049	3.0546	1.7439		2.4776	2.3996	4.0254
H10	2.7732	2.1455	1.0881	2.0537	3.7646	2.6015	3.1275	3.0300	2.4776		1.7561	2.3010
H11	3.4729	2.1412	1.0869	2.0517	4.2859	3.7778	3.8137	2.4626	2.3996	1.7561		2.3217
H12	3.8026	3.2099	1.9407	0.9383	4.8159	4.0551	3.4994	3.4771	4.0254	2.3010	2.3217

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	113.636	C1	C2	H8	109.888
C1	C2	H9	109.834	C2	C1	H5	110.784
C2	C1	H6	111.026	C2	C1	H7	111.025
C2	C3	O4	109.117	C2	C3	H10	109.836
C2	C3	H11	109.571	C3	C2	H8	108.435
C3	C2	H9	107.916	C3	O4	H12	110.323
O4	C3	H10	110.354	O4	C3	H11	110.265
H5	C1	H6	107.736	H5	C1	H7	108.164
H6	C1	H7	107.974	H8	C2	H9	106.890
H10	C3	H11	107.681

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.180
2	C	-0.021
3	C	0.132
4	O	-0.417
5	H	0.056
6	H	0.038
7	H	0.074
8	H	0.033
9	H	0.022
10	H	0.028
11	H	0.040
12	H	0.194

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

	x	y	z	Total
	0.709	0.986	1.003	1.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.952	-0.138	2.005
y	-0.138	-27.317	-0.576
z	2.005	-0.576	-26.878

Traceless
	x	y	z
x	4.145	-0.138	2.005
y	-0.138	-2.402	-0.576
z	2.005	-0.576	-1.743

Polar
3z²-r²	-3.486
x²-y²	4.365
xy	-0.138
xz	2.005
yz	-0.576

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

	x	y	z
x	6.467	0.076	0.084
y	0.076	5.851	0.001
z	0.084	0.001	5.543

<r²> (average value of r²) Å²

<r²>	95.042
(<r²>)^1/2	9.749

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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