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 HF/3-21G

	hartrees
Energy at 0K	-192.042704
Energy at 298.15K	-192.051851
Nuclear repulsion energy	130.160737

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3505	8.72
2	A'	3259	2951	40.61
3	A'	3229	2924	15.58
4	A'	3193	2891	32.49
5	A'	3171	2872	40.21
6	A'	1707	1546	3.11
7	A'	1676	1517	6.50
8	A'	1663	1506	2.53
9	A'	1592	1442	8.36
10	A'	1572	1424	4.05
11	A'	1483	1343	4.31
12	A'	1354	1226	68.18
13	A'	1193	1081	9.09
14	A'	1120	1014	77.05
15	A'	1065	964	5.41
16	A'	938	849	12.36
17	A'	476	431	12.68
18	A'	291	264	8.11
19	A"	3278	2968	64.72
20	A"	3238	2932	10.43
21	A"	3197	2895	57.32
22	A"	1675	1517	8.96
23	A"	1462	1324	0.74
24	A"	1395	1263	0.31
25	A"	1289	1167	1.89
26	A"	1005	910	4.16
27	A"	847	767	1.13
28	A"	294	266	163.15
29	A"	248	224	8.21
30	A"	139	126	6.83

Unscaled Zero Point Vibrational Energy (zpe) 25457.5 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 23054.3 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 HF/3-21G

A	B	C
0.88284	0.12647	0.11782

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	1.229	0.000
C2	0.000	0.740	0.000
C3	0.084	-0.783	0.000
O4	1.487	-1.119	0.000
H5	-1.503	2.312	0.000
H6	-1.986	0.873	0.879
H7	-1.986	0.873	-0.879
H8	0.525	1.106	0.874
H9	0.525	1.106	-0.874
H10	-0.416	-1.179	0.879
H11	-0.416	-1.179	-0.879
H12	1.613	-2.077	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5386	2.5354	3.7670	1.0837	1.0852	1.0852	2.1709	2.1709	2.7683	2.7683	4.5128
C2	1.5386		1.5251	2.3803	2.1751	2.1759	2.1759	1.0829	1.0829	2.1517	2.1517	3.2457
C3	2.5354	1.5251		1.4426	3.4781	2.7925	2.7925	2.1275	2.1275	1.0862	1.0862	2.0031
O4	3.7670	2.3803	1.4426		4.5510	4.0987	4.0987	2.5768	2.5768	2.0965	2.0965	0.9657
H5	1.0837	2.1751	3.4781	4.5510		1.7543	1.7543	2.5160	2.5160	3.7613	3.7613	5.3825
H6	1.0852	2.1759	2.7925	4.0987	1.7543		1.7580	2.5217	3.0709	2.5842	3.1257	4.7355
H7	1.0852	2.1759	2.7925	4.0987	1.7543	1.7580		3.0709	2.5217	3.1257	2.5842	4.7355
H8	2.1709	1.0829	2.1275	2.5768	2.5160	2.5217	3.0709		1.7470	2.4715	3.0300	3.4752
H9	2.1709	1.0829	2.1275	2.5768	2.5160	3.0709	2.5217	1.7470		3.0300	2.4715	3.4752
H10	2.7683	2.1517	1.0862	2.0965	3.7613	2.5842	3.1257	2.4715	3.0300		1.7587	2.3861
H11	2.7683	2.1517	1.0862	2.0965	3.7613	3.1257	2.5842	3.0300	2.4715	1.7587		2.3861
H12	4.5128	3.2457	2.0031	0.9657	5.3825	4.7355	4.7355	3.4752	3.4752	2.3861	2.3861

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	111.700	C1	C2	H8	110.605
C1	C2	H9	110.605	C2	C1	H5	110.895
C2	C1	H6	110.863	C2	C1	H7	110.863
C2	C3	O4	106.628	C2	C3	H10	109.832
C2	C3	H11	109.832	C3	C2	H8	108.124
C3	C2	H9	108.124	C3	O4	H12	111.005
O4	C3	H10	111.220	O4	C3	H11	111.220
H5	C1	H6	107.960	H5	C1	H7	107.960
H6	C1	H7	108.180	H8	C2	H9	107.536
H10	C3	H11	108.107

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.602
2	C	-0.447
3	C	-0.060
4	O	-0.683
5	H	0.210
6	H	0.198
7	H	0.198
8	H	0.226
9	H	0.226
10	H	0.180
11	H	0.180
12	H	0.373

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

	x	y	z	Total
	-1.426	-1.190	0.000	1.857
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.945	-1.104	0.000
y	-1.104	-21.465	0.000
z	0.000	0.000	-26.672

Traceless
	x	y	z
x	-5.877	-1.104	0.000
y	-1.104	6.843	0.000
z	0.000	0.000	-0.966

Polar
3z²-r²	-1.933
x²-y²	-8.480
xy	-1.104
xz	0.000
yz	0.000

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

	x	y	z
x	5.069	-0.530	0.000
y	-0.530	5.280	0.000
z	0.000	0.000	4.376

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-192.043705
Energy at 298.15K
HF Energy	-192.043705
Nuclear repulsion energy	132.948756

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/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	3873	3507	10.43	142.76	0.33	0.49
2	A	3301	2990	19.81	31.11	0.66	0.79
3	A	3262	2954	58.58	43.12	0.60	0.75
4	A	3242	2936	20.73	94.86	0.63	0.77
5	A	3218	2914	54.45	113.11	0.11	0.19
6	A	3202	2900	57.47	116.71	0.49	0.66
7	A	3196	2894	15.19	64.74	0.09	0.17
8	A	3175	2875	49.75	73.84	0.23	0.37
9	A	1703	1543	2.71	8.72	0.74	0.85
10	A	1684	1525	7.46	15.82	0.75	0.86
11	A	1668	1511	7.63	27.05	0.75	0.86
12	A	1647	1492	3.04	18.31	0.75	0.86
13	A	1588	1438	8.96	1.53	0.41	0.58
14	A	1562	1414	5.21	1.88	0.69	0.82
15	A	1521	1377	0.25	3.05	0.74	0.85
16	A	1456	1319	13.41	18.93	0.71	0.83
17	A	1392	1261	1.59	11.52	0.73	0.84
18	A	1352	1224	50.59	8.47	0.75	0.86
19	A	1261	1142	9.39	2.63	0.54	0.70
20	A	1211	1097	3.06	3.74	0.69	0.82
21	A	1113	1008	65.63	4.21	0.48	0.65
22	A	1062	962	29.86	4.89	0.64	0.78
23	A	1017	921	4.80	5.42	0.73	0.85
24	A	902	817	3.03	14.07	0.16	0.28
25	A	850	770	0.85	2.97	0.23	0.38
26	A	514	466	9.67	0.40	0.54	0.70
27	A	351	318	16.10	0.67	0.61	0.76
28	A	286	259	159.28	7.31	0.74	0.85
29	A	259	235	4.26	0.09	0.72	0.84
30	A	165	150	6.93	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25515.5 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 23106.8 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/3-21G

A	B	C
0.46095	0.17755	0.14710

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

Geometric Data calculated at HF/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.499	-0.539	0.134
C2	-0.642	0.665	-0.293
C3	0.764	0.575	0.294
O4	1.344	-0.645	-0.218
H5	-2.477	-0.507	-0.332
H6	-1.636	-0.547	1.211
H7	-0.998	-1.452	-0.156
H8	-0.555	0.687	-1.372
H9	-1.102	1.594	0.029
H10	0.709	0.554	1.379
H11	1.353	1.437	-0.002
H12	2.215	-0.804	0.168

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5382	2.5268	2.8664	1.0841	1.0856	1.0805	2.1595	2.1721	2.7600	3.4719	3.7231
C2	1.5382		1.5263	2.3807	2.1775	2.1721	2.1508	1.0833	1.0849	2.1521	2.1588	3.2455
C3	2.5268	1.5263		1.4447	3.4733	2.8032	2.7224	2.1280	2.1425	1.0860	1.0854	2.0055
O4	2.8664	2.3807	1.4447		3.8251	3.3066	2.4775	2.5908	3.3252	2.0955	2.0934	0.9657
H5	1.0841	2.1775	3.4733	3.8251		1.7576	1.7639	2.4904	2.5364	3.7686	4.3075	4.7277
H6	1.0856	2.1721	2.8032	3.3066	1.7576		1.7591	3.0602	2.5032	2.5962	3.7869	3.9980
H7	1.0805	2.1508	2.7224	2.4775	1.7639	1.7591		2.4999	3.0528	3.0481	3.7273	3.2933
H8	2.1595	1.0833	2.1280	2.5908	2.4904	3.0602	2.4999		1.7562	3.0303	2.4657	3.5023
H9	2.1721	1.0849	2.1425	3.3252	2.5364	2.5032	3.0528	1.7562		2.4866	2.4600	4.0951
H10	2.7600	2.1521	1.0860	2.0955	3.7686	2.5962	3.0481	3.0303	2.4866		1.7606	2.3617
H11	3.4719	2.1588	1.0854	2.0934	4.3075	3.7869	3.7273	2.4657	2.4600	1.7606		2.4069
H12	3.7231	3.2455	2.0055	0.9657	4.7277	3.9980	3.2933	3.5023	4.0951	2.3617	2.4069

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	111.087	C1	C2	H8	109.708
C1	C2	H9	110.612	C2	C1	H5	111.088
C2	C1	H6	110.571	C2	C1	H7	109.182
C2	C3	O4	106.478	C2	C3	H10	109.795
C2	C3	H11	110.362	C3	C2	H8	108.065
C3	C2	H9	109.101	C3	O4	H12	111.044
O4	C3	H10	111.000	O4	C3	H11	110.861
H5	C1	H6	108.204	H5	C1	H7	109.146
H6	C1	H7	108.600	H8	C2	H9	108.185
H10	C3	H11	108.348

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.585
2	C	-0.449
3	C	-0.071
4	O	-0.681
5	H	0.195
6	H	0.187
7	H	0.237
8	H	0.226
9	H	0.199
10	H	0.181
11	H	0.187
12	H	0.375

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

	x	y	z	Total
	0.935	1.095	1.220	1.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.626	-0.126	2.217
y	-0.126	-27.051	-0.684
z	2.217	-0.684	-26.896

Traceless
	x	y	z
x	4.347	-0.126	2.217
y	-0.126	-2.290	-0.684
z	2.217	-0.684	-2.057

Polar
3z²-r²	-4.114
x²-y²	4.425
xy	-0.126
xz	2.217
yz	-0.684

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

	x	y	z
x	5.411	-0.102	0.127
y	-0.102	4.772	0.019
z	0.127	0.019	4.493

<r²> (average value of r²) Å²

<r²>	93.752
(<r²>)^1/2	9.683

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

using model chemistry: HF/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: HF/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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