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/LANL2DZ

	hartrees
Energy at 0K	-193.067080
Energy at 298.15K	-193.076188
Nuclear repulsion energy	130.059582

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4066	3659	24.86
2	A'	3277	2949	78.55
3	A'	3231	2908	28.27
4	A'	3201	2880	108.65
5	A'	3188	2869	31.69
6	A'	1674	1506	4.84
7	A'	1658	1492	7.76
8	A'	1648	1483	2.19
9	A'	1588	1429	8.69
10	A'	1569	1412	4.38
11	A'	1489	1340	4.59
12	A'	1339	1205	58.63
13	A'	1184	1065	31.13
14	A'	1155	1039	62.88
15	A'	1103	993	56.54
16	A'	957	861	5.31
17	A'	481	433	15.06
18	A'	293	264	7.67
19	A"	3294	2964	145.26
20	A"	3258	2931	13.95
21	A"	3238	2914	51.82
22	A"	1649	1484	10.27
23	A"	1442	1297	0.35
24	A"	1385	1247	0.59
25	A"	1293	1164	2.80
26	A"	989	890	2.45
27	A"	844	759	1.42
28	A"	286	258	207.01
29	A"	241	217	8.41
30	A"	131	117	10.06

Unscaled Zero Point Vibrational Energy (zpe) 25574.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 23014.2 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 HF/LANL2DZ

A	B	C
0.89209	0.12547	0.11710

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	1.245	0.000
C2	0.000	0.741	0.000
C3	0.082	-0.780	0.000
O4	1.477	-1.143	0.000
H5	-1.484	2.329	0.000
H6	-1.990	0.899	0.878
H7	-1.990	0.899	-0.878
H8	0.527	1.114	0.871
H9	0.527	1.114	-0.871
H10	-0.409	-1.186	0.880
H11	-0.409	-1.186	-0.880
H12	1.635	-2.082	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5369	2.5398	3.7788	1.0844	1.0860	1.0860	2.1658	2.1658	2.7875	2.7875	4.5383
C2	1.5369		1.5231	2.3940	2.1730	2.1809	2.1809	1.0837	1.0837	2.1577	2.1577	3.2625
C3	2.5398	1.5231		1.4417	3.4803	2.8075	2.8075	2.1314	2.1314	1.0866	1.0866	2.0268
O4	3.7788	2.3940	1.4417		4.5627	4.1184	4.1184	2.5990	2.5990	2.0816	2.0816	0.9525
H5	1.0844	2.1730	3.4803	4.5627		1.7520	1.7520	2.5052	2.5052	3.7791	3.7791	5.4019
H6	1.0860	2.1809	2.8075	4.1184	1.7520		1.7557	2.5261	3.0721	2.6168	3.1526	4.7748
H7	1.0860	2.1809	2.8075	4.1184	1.7520	1.7557		3.0721	2.5261	3.1526	2.6168	4.7748
H8	2.1658	1.0837	2.1314	2.5990	2.5052	2.5261	3.0721		1.7410	2.4830	3.0382	3.4932
H9	2.1658	1.0837	2.1314	2.5990	2.5052	3.0721	2.5261	1.7410		3.0382	2.4830	3.4932
H10	2.7875	2.1577	1.0866	2.0816	3.7791	2.6168	3.1526	2.4830	3.0382		1.7608	2.3988
H11	2.7875	2.1577	1.0866	2.0816	3.7791	3.1526	2.6168	3.0382	2.4830	1.7608		2.3988
H12	4.5383	3.2625	2.0268	0.9525	5.4019	4.7748	4.7748	3.4932	3.4932	2.3988	2.3988

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	112.192	C1	C2	H8	110.276
C1	C2	H9	110.276	C2	C1	H5	110.807
C2	C1	H6	111.344	C2	C1	H7	111.344
C2	C3	O4	107.663	C2	C3	H10	110.425
C2	C3	H11	110.425	C3	C2	H8	108.517
C3	C2	H9	108.517	C3	O4	H12	114.117
O4	C3	H10	110.046	O4	C3	H11	110.046
H5	C1	H6	107.656	H5	C1	H7	107.656
H6	C1	H7	107.863	H8	C2	H9	106.894
H10	C3	H11	108.241

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.557
2	C	-0.260
3	C	-0.080
4	O	-0.647
5	H	0.186
6	H	0.164
7	H	0.164
8	H	0.175
9	H	0.175
10	H	0.145
11	H	0.145
12	H	0.388

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

	x	y	z	Total
	-1.679	-1.249	0.000	2.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.725	-1.064	0.000
y	-1.064	-21.126	0.000
z	0.000	0.000	-26.658

Traceless
	x	y	z
x	-6.833	-1.064	0.000
y	-1.064	7.565	0.000
z	0.000	0.000	-0.732

Polar
3z²-r²	-1.464
x²-y²	-9.599
xy	-1.064
xz	0.000
yz	0.000

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

	x	y	z
x	5.220	-0.515	0.000
y	-0.515	5.350	0.000
z	0.000	0.000	4.435

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-193.066823
Energy at 298.15K
HF Energy	-193.066823
Nuclear repulsion energy	132.309428

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/LANL2DZ

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	4067	3660	25.99	122.19	0.31	0.48
2	A	3309	2978	54.98	32.50	0.66	0.80
3	A	3275	2947	132.62	39.52	0.47	0.64
4	A	3256	2931	29.27	73.53	0.73	0.84
5	A	3245	2921	81.17	90.04	0.60	0.75
6	A	3215	2894	63.27	276.05	0.05	0.09
7	A	3197	2877	63.84	32.93	0.70	0.83
8	A	3191	2872	54.58	76.81	0.09	0.16
9	A	1671	1504	2.86	6.75	0.74	0.85
10	A	1657	1491	10.86	8.18	0.75	0.86
11	A	1643	1478	9.60	16.36	0.75	0.86
12	A	1635	1472	2.74	15.51	0.74	0.85
13	A	1581	1423	8.47	2.42	0.11	0.20
14	A	1561	1405	4.53	0.37	0.40	0.57
15	A	1530	1376	0.92	1.37	0.66	0.80
16	A	1435	1291	11.24	21.51	0.69	0.82
17	A	1384	1246	1.75	9.46	0.70	0.83
18	A	1333	1200	51.90	7.03	0.68	0.81
19	A	1264	1137	13.62	2.59	0.44	0.61
20	A	1209	1088	1.04	6.31	0.65	0.79
21	A	1159	1043	73.74	7.17	0.49	0.66
22	A	1061	954	59.10	7.81	0.69	0.82
23	A	1015	913	8.10	3.37	0.74	0.85
24	A	924	831	1.38	18.62	0.13	0.24
25	A	851	766	1.33	2.55	0.27	0.43
26	A	508	457	12.27	0.34	0.69	0.81
27	A	346	311	12.62	0.55	0.46	0.63
28	A	272	245	201.31	6.12	0.74	0.85
29	A	236	212	9.05	0.15	0.72	0.83
30	A	145	130	10.41	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 25587.7 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 23026.4 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/LANL2DZ

A	B	C
0.47680	0.16925	0.14295

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	-0.523	0.130
C2	-0.639	0.640	-0.299
C3	0.760	0.561	0.302
O4	1.396	-0.630	-0.209
H5	-2.525	-0.437	-0.326
H6	-1.679	-0.535	1.209
H7	-1.112	-1.470	-0.165
H8	-0.546	0.654	-1.379
H9	-1.084	1.586	-0.002
H10	0.706	0.515	1.387
H11	1.340	1.435	0.023
H12	2.277	-0.773	0.123

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5358	2.5521	2.9613	1.0851	1.0865	1.0818	2.1594	2.1629	2.7786	3.4880	3.8289
C2	1.5358		1.5242	2.4003	2.1722	2.1764	2.1666	1.0842	1.0868	2.1598	2.1567	3.2673
C3	2.5521	1.5242		1.4441	3.4897	2.8234	2.8008	2.1306	2.1315	1.0866	1.0856	2.0280
O4	2.9613	2.4003	1.4441		3.9271	3.3874	2.6445	2.6053	3.3325	2.0821	2.0789	0.9524
H5	1.0851	2.1722	3.4897	3.9271		1.7545	1.7580	2.4935	2.5042	3.7785	4.3086	4.8342
H6	1.0865	2.1764	2.8234	3.3874	1.7545		1.7559	3.0652	2.5134	2.6125	3.7953	4.1090
H7	1.0818	2.1666	2.8008	2.6445	1.7580	1.7559		2.5111	3.0602	3.1070	3.8058	3.4712
H8	2.1594	1.0842	2.1306	2.6053	2.4935	3.0652	2.5111		1.7479	3.0388	2.4762	3.5014
H9	2.1629	1.0868	2.1315	3.3325	2.5042	2.5134	3.0602	1.7479		2.5056	2.4295	4.1081
H10	2.7786	2.1598	1.0866	2.0821	3.7785	2.6125	3.1070	3.0388	2.5056		1.7626	2.3922
H11	3.4880	2.1567	1.0856	2.0789	4.3086	3.7953	3.8058	2.4762	2.4295	1.7626		2.4002
H12	3.8289	3.2673	2.0280	0.9524	4.8342	4.1090	3.4712	3.5014	4.1081	2.3922	2.4002

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	113.028	C1	C2	H8	109.815
C1	C2	H9	109.944	C2	C1	H5	110.777
C2	C1	H6	111.032	C2	C1	H7	110.534
C2	C3	O4	107.896	C2	C3	H10	110.513
C2	C3	H11	110.325	C3	C2	H8	108.349
C3	C2	H9	108.274	C3	O4	H12	114.034
O4	C3	H10	109.914	O4	C3	H11	109.718
H5	C1	H6	107.788	H5	C1	H7	108.448
H6	C1	H7	108.155	H8	C2	H9	107.247
H10	C3	H11	108.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.547
2	C	-0.252
3	C	-0.094
4	O	-0.651
5	H	0.170
6	H	0.153
7	H	0.210
8	H	0.176
9	H	0.143
10	H	0.144
11	H	0.158
12	H	0.391

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

	x	y	z	Total
	0.861	1.374	1.316	2.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.324	0.100	2.360
y	0.100	-27.389	-0.752
z	2.360	-0.752	-27.010

Traceless
	x	y	z
x	4.876	0.100	2.360
y	0.100	-2.723	-0.752
z	2.360	-0.752	-2.153

Polar
3z²-r²	-4.306
x²-y²	5.066
xy	0.100
xz	2.360
yz	-0.752

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

	x	y	z
x	5.490	-0.107	0.100
y	-0.107	4.910	0.064
z	0.100	0.064	4.570

<r²> (average value of r²) Å²

<r²>	95.801
(<r²>)^1/2	9.788

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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