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	-192.051840
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	3494	8.72
2	A'	3259	2942	40.61
3	A'	3229	2915	15.58
4	A'	3193	2882	32.49
5	A'	3171	2862	40.21
6	A'	1707	1541	3.11
7	A'	1676	1512	6.50
8	A'	1663	1501	2.53
9	A'	1592	1437	8.36
10	A'	1572	1419	4.05
11	A'	1483	1339	4.31
12	A'	1354	1222	68.18
13	A'	1193	1077	9.09
14	A'	1120	1011	77.05
15	A'	1065	961	5.41
16	A'	938	847	12.36
17	A'	476	429	12.68
18	A'	291	263	8.11
19	A"	3278	2959	64.72
20	A"	3238	2922	10.43
21	A"	3197	2885	57.32
22	A"	1675	1512	8.96
23	A"	1462	1320	0.74
24	A"	1395	1259	0.31
25	A"	1289	1163	1.89
26	A"	1005	907	4.16
27	A"	847	764	1.13
28	A"	294	265	163.15
29	A"	248	223	8.21
30	A"	139	126	6.83

Unscaled Zero Point Vibrational Energy (zpe) 25457.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 22978.0 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	3495	10.43	142.76	0.33	0.49
2	A	3301	2980	19.81	31.11	0.66	0.79
3	A	3262	2945	58.58	43.12	0.60	0.75
4	A	3242	2927	20.73	94.86	0.63	0.77
5	A	3218	2904	54.45	113.11	0.11	0.19
6	A	3202	2890	57.47	116.71	0.49	0.66
7	A	3196	2885	15.19	64.74	0.09	0.17
8	A	3175	2866	49.75	73.84	0.23	0.37
9	A	1703	1538	2.71	8.72	0.74	0.85
10	A	1684	1520	7.46	15.82	0.75	0.86
11	A	1668	1506	7.63	27.05	0.75	0.86
12	A	1647	1487	3.04	18.31	0.75	0.86
13	A	1588	1433	8.96	1.53	0.41	0.58
14	A	1562	1410	5.21	1.88	0.69	0.82
15	A	1521	1373	0.25	3.05	0.74	0.85
16	A	1456	1315	13.41	18.93	0.71	0.83
17	A	1392	1256	1.59	11.52	0.73	0.84
18	A	1352	1220	50.59	8.47	0.75	0.86
19	A	1261	1138	9.39	2.63	0.54	0.70
20	A	1211	1093	3.06	3.74	0.69	0.82
21	A	1113	1004	65.63	4.21	0.48	0.65
22	A	1062	959	29.86	4.89	0.64	0.78
23	A	1017	918	4.80	5.42	0.73	0.85
24	A	902	814	3.03	14.07	0.16	0.28
25	A	850	767	0.85	2.97	0.23	0.38
26	A	514	464	9.67	0.40	0.54	0.70
27	A	351	317	16.10	0.67	0.61	0.76
28	A	286	258	159.28	7.31	0.74	0.85
29	A	259	234	4.26	0.09	0.72	0.84
30	A	165	149	6.93	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25515.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 23030.3 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
0.46095	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)

	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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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