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 HSEh1PBE/3-21G

	hartrees
Energy at 0K	-193.068866
Energy at 298.15K	-193.077854
HF Energy	-193.068866
Nuclear repulsion energy	129.756410

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3416	0.13
2	A'	3146	3031	25.14
3	A'	3093	2979	17.77
4	A'	3064	2951	20.52
5	A'	2993	2883	49.46
6	A'	1590	1532	4.43
7	A'	1567	1510	7.41
8	A'	1555	1498	3.17
9	A'	1483	1428	4.33
10	A'	1456	1403	8.06
11	A'	1376	1325	7.08
12	A'	1285	1238	47.82
13	A'	1124	1083	5.73
14	A'	1061	1022	24.10
15	A'	1036	998	53.50
16	A'	906	872	11.34
17	A'	455	439	11.90
18	A'	273	263	6.59
19	A"	3151	3036	48.80
20	A"	3121	3006	1.84
21	A"	3023	2912	63.68
22	A"	1566	1509	11.82
23	A"	1362	1312	1.01
24	A"	1295	1247	0.00
25	A"	1195	1151	0.22
26	A"	942	907	4.18
27	A"	802	772	2.59
28	A"	293	282	141.80
29	A"	242	233	4.14
30	A"	131	127	6.06

Unscaled Zero Point Vibrational Energy (zpe) 24064.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 23181.7 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 HSEh1PBE/3-21G

A	B	C
0.86820	0.12691	0.11811

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.455	1.222	0.000
C2	0.000	0.740	0.000
C3	0.082	-0.781	0.000
O4	1.494	-1.112	0.000
H5	-1.507	2.316	0.000
H6	-1.985	0.857	0.888
H7	-1.985	0.857	-0.888
H8	0.533	1.108	0.884
H9	0.533	1.108	-0.884
H10	-0.441	-1.170	0.890
H11	-0.441	-1.170	-0.890
H12	1.579	-2.098	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5326	2.5245	3.7604	1.0950	1.0969	1.0969	2.1784	2.1784	2.7466	2.7466	4.4978
C2	1.5326		1.5226	2.3788	2.1810	2.1780	2.1780	1.0958	1.0958	2.1524	2.1524	3.2476
C3	2.5245	1.5226		1.4503	3.4808	2.7830	2.7830	2.1335	2.1335	1.1028	1.1028	1.9945
O4	3.7604	2.3788	1.4503		4.5558	4.0951	4.0951	2.5748	2.5748	2.1301	2.1301	0.9902
H5	1.0950	2.1810	3.4808	4.5558		1.7734	1.7734	2.5306	2.5306	3.7527	3.7527	5.3862
H6	1.0969	2.1780	2.7830	4.0951	1.7734		1.7759	2.5310	3.0894	2.5489	3.1077	4.7149
H7	1.0969	2.1780	2.7830	4.0951	1.7734	1.7759		3.0894	2.5310	3.1077	2.5489	4.7149
H8	2.1784	1.0958	2.1335	2.5748	2.5306	2.5310	3.0894		1.7673	2.4773	3.0467	3.4861
H9	2.1784	1.0958	2.1335	2.5748	2.5306	3.0894	2.5310	1.7673		3.0467	2.4773	3.4861
H10	2.7466	2.1524	1.1028	2.1301	3.7527	2.5489	3.1077	2.4773	3.0467		1.7798	2.3944
H11	2.7466	2.1524	1.1028	2.1301	3.7527	3.1077	2.5489	3.0467	2.4773	1.7798		2.3944
H12	4.4978	3.2476	1.9945	0.9902	5.3862	4.7149	4.7149	3.4861	3.4861	2.3944	2.3944

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	111.439	C1	C2	H8	110.855
C1	C2	H9	110.855	C2	C1	H5	111.105
C2	C1	H6	110.756	C2	C1	H7	110.756
C2	C3	O4	106.262	C2	C3	H10	109.087
C2	C3	H11	109.087	C3	C2	H8	108.024
C3	C2	H9	108.024	C3	O4	H12	108.136
O4	C3	H10	112.373	O4	C3	H11	112.373
H5	C1	H6	108.007	H5	C1	H7	108.007
H6	C1	H7	108.090	H8	C2	H9	107.490
H10	C3	H11	107.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-193.070247
Energy at 298.15K
HF Energy	-193.070247
Nuclear repulsion energy	132.699536

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 HSEh1PBE/3-21G

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	3552	3422	0.63	145.63	0.32	0.48
2	A	3177	3060	12.47	25.85	0.74	0.85
3	A	3144	3029	41.39	44.00	0.59	0.74
4	A	3124	3009	9.53	88.24	0.69	0.82
5	A	3083	2970	30.30	92.20	0.10	0.18
6	A	3068	2956	22.97	90.08	0.05	0.09
7	A	3037	2925	59.33	80.38	0.75	0.86
8	A	3002	2892	52.96	89.96	0.15	0.25
9	A	1584	1526	4.34	6.85	0.68	0.81
10	A	1577	1520	8.59	16.26	0.75	0.86
11	A	1555	1498	10.80	28.41	0.75	0.86
12	A	1533	1477	6.18	16.25	0.75	0.85
13	A	1475	1421	6.37	1.58	0.62	0.77
14	A	1440	1387	13.11	3.21	0.73	0.85
15	A	1414	1362	0.06	5.11	0.75	0.86
16	A	1364	1314	14.67	16.71	0.73	0.85
17	A	1292	1245	4.57	9.55	0.75	0.86
18	A	1271	1225	28.45	14.41	0.71	0.83
19	A	1170	1127	4.91	3.93	0.63	0.78
20	A	1139	1097	2.19	2.64	0.59	0.74
21	A	1067	1028	32.35	2.88	0.67	0.80
22	A	991	955	58.95	3.38	0.63	0.78
23	A	962	927	6.09	1.80	0.74	0.85
24	A	886	854	3.58	10.19	0.18	0.31
25	A	797	767	2.22	1.15	0.46	0.63
26	A	487	470	8.54	0.44	0.55	0.71
27	A	337	325	13.95	0.63	0.71	0.83
28	A	275	265	128.56	8.14	0.74	0.85
29	A	250	241	3.35	0.17	0.73	0.85
30	A	167	161	8.92	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24110.1 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 23225.2 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 HSEh1PBE/3-21G

A	B	C
0.45252	0.18024	0.14853

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.480	-0.544	0.138
C2	-0.645	0.667	-0.294
C3	0.760	0.582	0.292
O4	1.329	-0.652	-0.225
H5	-2.454	-0.559	-0.362
H6	-1.647	-0.529	1.222
H7	-0.926	-1.451	-0.116
H8	-0.552	0.683	-1.386
H9	-1.113	1.606	0.025
H10	0.692	0.575	1.392
H11	1.349	1.463	-0.008
H12	2.201	-0.801	0.219

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5331	2.5121	2.8349	1.0950	1.0972	1.0931	2.1656	2.1839	2.7461	3.4715	3.6911
C2	1.5331		1.5244	2.3751	2.1867	2.1756	2.1438	1.0964	1.0969	2.1533	2.1653	3.2427
C3	2.5121	1.5244		1.4544	3.4731	2.8096	2.6726	2.1329	2.1515	1.1022	1.1012	1.9985
O4	2.8349	2.3751	1.4544		3.7873	3.3120	2.3949	2.5829	3.3358	2.1279	2.1264	0.9898
H5	1.0950	2.1867	3.4731	3.7873		1.7781	1.7868	2.4920	2.5757	3.7760	4.3215	4.6978
H6	1.0972	2.1756	2.8096	3.3120	1.7781		1.7783	3.0776	2.5053	2.5916	3.8021	3.9861
H7	1.0931	2.1438	2.6726	2.3949	1.7868	1.7783		2.5114	3.0660	2.9992	3.6982	3.2115
H8	2.1656	1.0964	2.1329	2.5829	2.4920	3.0776	2.5114		1.7769	3.0461	2.4739	3.5157
H9	2.1839	1.0969	2.1515	3.3358	2.5757	2.5053	3.0660	1.7769		2.4881	2.4662	4.1006
H10	2.7461	2.1533	1.1022	2.1279	3.7760	2.5916	2.9992	3.0461	2.4881		1.7839	2.3550
H11	3.4715	2.1653	1.1012	2.1264	4.3215	3.8021	3.6982	2.4739	2.4662	1.7839		2.4296
H12	3.6911	3.2427	1.9985	0.9898	4.6978	3.9861	3.2115	3.5157	4.1006	2.3550	2.4296

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	110.492	C1	C2	H8	109.775
C1	C2	H9	111.196	C2	C1	H5	111.538
C2	C1	H6	110.514	C2	C1	H7	108.272
C2	C3	O4	105.727	C2	C3	H10	109.072
C2	C3	H11	110.068	C3	C2	H8	107.827
C3	C2	H9	109.242	C3	O4	H12	108.198
O4	C3	H10	111.941	O4	C3	H11	111.885
H5	C1	H6	108.409	H5	C1	H7	109.496
H6	C1	H7	108.563	H8	C2	H9	108.219
H10	C3	H11	108.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.622
2	C	-0.457
3	C	-0.173
4	O	-0.565
5	H	0.205
6	H	0.199
7	H	0.240
8	H	0.231
9	H	0.208
10	H	0.189
11	H	0.194
12	H	0.350

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

	x	y	z	Total
	0.980	0.865	1.142	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.378	-0.402	2.154
y	-0.402	-26.603	-0.687
z	2.154	-0.687	-26.498

Traceless
	x	y	z
x	4.173	-0.402	2.154
y	-0.402	-2.165	-0.687
z	2.154	-0.687	-2.007

Polar
3z²-r²	-4.015
x²-y²	4.225
xy	-0.402
xz	2.154
yz	-0.687

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

	x	y	z
x	5.656	-0.088	0.171
y	-0.088	4.972	0.032
z	0.171	0.032	4.647

<r²> (average value of r²) Å²

<r²>	93.067
(<r²>)^1/2	9.647

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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