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/CEP-31G*

	hartrees
Energy at 0K	-36.806525
Energy at 298.15K	-36.815647
Nuclear repulsion energy	76.833163

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4158	3734	39.73
2	A'	3279	2944	89.80
3	A'	3239	2909	28.39
4	A'	3211	2884	88.48
5	A'	3196	2870	74.43
6	A'	1659	1490	4.67
7	A'	1642	1474	6.72
8	A'	1620	1455	0.20
9	A'	1599	1436	6.72
10	A'	1550	1392	0.14
11	A'	1466	1316	12.83
12	A'	1364	1225	97.34
13	A'	1184	1063	74.75
14	A'	1170	1050	38.23
15	A'	1107	994	4.02
16	A'	946	850	3.57
17	A'	481	432	12.50
18	A'	290	260	4.91
19	A"	3294	2958	172.71
20	A"	3262	2929	11.00
21	A"	3225	2896	73.04
22	A"	1626	1460	5.78
23	A"	1429	1283	0.10
24	A"	1373	1233	0.87
25	A"	1278	1148	3.49
26	A"	959	861	2.99
27	A"	804	722	0.07
28	A"	314	282	153.55
29	A"	246	221	3.27
30	A"	136	122	6.70

Unscaled Zero Point Vibrational Energy (zpe) 25552.4 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 22946.1 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/CEP-31G*

A	B	C
0.88541	0.12610	0.11763

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.466	1.221	0.000
C2	0.000	0.750	0.000
C3	0.108	-0.776	0.000
O4	1.481	-1.128	0.000
H5	-1.524	2.311	0.000
H6	-2.000	0.860	0.883
H7	-2.000	0.860	-0.883
H8	0.520	1.136	0.878
H9	0.520	1.136	-0.878
H10	-0.389	-1.187	0.885
H11	-0.389	-1.187	-0.885
H12	1.561	-2.074	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5404	2.5434	3.7689	1.0915	1.0932	1.0932	2.1738	2.1738	2.7826	2.7826	4.4753
C2	1.5404		1.5297	2.3911	2.1816	2.1888	2.1888	1.0911	1.0911	2.1647	2.1647	3.2268
C3	2.5434	1.5297		1.4172	3.4921	2.8106	2.8106	2.1439	2.1439	1.0952	1.0952	1.9486
O4	3.7689	2.3911	1.4172		4.5665	4.1043	4.1043	2.6108	2.6108	2.0702	2.0702	0.9501
H5	1.0915	2.1816	3.4921	4.5665		1.7645	1.7645	2.5159	2.5159	3.7825	3.7825	5.3618
H6	1.0932	2.1888	2.8106	4.1043	1.7645		1.7668	2.5350	3.0868	2.6043	3.1479	4.6979
H7	1.0932	2.1888	2.8106	4.1043	1.7645	1.7668		3.0868	2.5350	3.1479	2.6043	4.6979
H8	2.1738	1.0911	2.1439	2.6108	2.5159	2.5350	3.0868		1.7559	2.4947	3.0547	3.4869
H9	2.1738	1.0911	2.1439	2.6108	2.5159	3.0868	2.5350	1.7559		3.0547	2.4947	3.4869
H10	2.7826	2.1647	1.0952	2.0702	3.7825	2.6043	3.1479	2.4947	3.0547		1.7697	2.3186
H11	2.7826	2.1647	1.0952	2.0702	3.7825	3.1479	2.6043	3.0547	2.4947	1.7697		2.3186
H12	4.4753	3.2268	1.9486	0.9501	5.3618	4.6979	4.6979	3.4869	3.4869	2.3186	2.3186

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	111.880	C1	C2	H8	110.224
C1	C2	H9	110.224	C2	C1	H5	110.823
C2	C1	H6	111.288	C2	C1	H7	111.288
C2	C3	O4	108.407	C2	C3	H10	110.006
C2	C3	H11	110.006	C3	C2	H8	108.616
C3	C2	H9	108.616	C3	O4	H12	109.204
O4	C3	H10	110.315	O4	C3	H11	110.315
H5	C1	H6	107.732	H5	C1	H7	107.732
H6	C1	H7	107.813	H8	C2	H9	107.143
H10	C3	H11	107.792

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.028
3	C	-0.111
4	O	-0.581
5	H	0.136
6	H	0.096
7	H	0.096
8	H	0.090
9	H	0.090
10	H	0.081
11	H	0.081
12	H	0.417

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

	x	y	z	Total
	-1.382	-1.115	0.000	1.776
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.142	-0.861	0.000
y	-0.861	-21.432	0.000
z	0.000	0.000	-26.309

Traceless
	x	y	z
x	-6.271	-0.861	0.000
y	-0.861	6.793	0.000
z	0.000	0.000	-0.522

Polar
3z²-r²	-1.044
x²-y²	-8.710
xy	-0.861
xz	0.000
yz	0.000

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

	x	y	z
x	5.356	-0.535	0.000
y	-0.535	5.447	0.000
z	0.000	0.000	4.458

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-36.806595
Energy at 298.15K
HF Energy	-36.806595
Nuclear repulsion energy	78.025322

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/CEP-31G*

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	4162	3737	42.44	97.23	0.31	0.47
2	A	3307	2970	76.62	32.57	0.63	0.77
3	A	3277	2943	139.43	44.68	0.60	0.75
4	A	3260	2928	28.62	99.12	0.72	0.84
5	A	3234	2904	114.21	130.03	0.13	0.24
6	A	3223	2894	59.65	216.76	0.16	0.28
7	A	3210	2882	53.55	45.97	0.16	0.27
8	A	3194	2868	84.53	75.71	0.21	0.35
9	A	1660	1491	2.22	6.07	0.64	0.78
10	A	1636	1469	8.75	3.61	0.65	0.79
11	A	1622	1457	6.15	16.96	0.75	0.85
12	A	1611	1446	1.32	19.25	0.67	0.80
13	A	1591	1429	6.05	1.19	0.08	0.14
14	A	1553	1395	2.43	2.88	0.25	0.40
15	A	1494	1342	4.76	1.58	0.50	0.67
16	A	1435	1288	39.06	19.42	0.71	0.83
17	A	1373	1233	3.80	9.94	0.74	0.85
18	A	1352	1214	71.75	2.80	0.75	0.86
19	A	1259	1131	10.00	2.21	0.38	0.56
20	A	1204	1082	17.53	8.10	0.55	0.71
21	A	1158	1040	51.85	4.95	0.59	0.75
22	A	1064	955	26.98	7.78	0.75	0.85
23	A	991	890	3.23	1.08	0.75	0.86
24	A	917	823	1.04	15.32	0.15	0.26
25	A	822	738	1.10	1.08	0.46	0.63
26	A	501	450	9.98	0.23	0.67	0.80
27	A	348	313	32.77	0.89	0.59	0.74
28	A	296	265	127.07	3.60	0.73	0.84
29	A	241	216	3.00	0.05	0.59	0.74
30	A	150	135	7.05	0.18	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 25571.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 22963.5 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/CEP-31G*

A	B	C
0.48229	0.16833	0.14277

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.555	-0.515	0.128
C2	-0.634	0.646	-0.292
C3	0.774	0.536	0.298
O4	1.391	-0.633	-0.217
H5	-2.550	-0.394	-0.308
H6	-1.668	-0.551	1.215
H7	-1.151	-1.471	-0.202
H8	-0.550	0.680	-1.379
H9	-1.063	1.599	0.030
H10	0.722	0.487	1.391
H11	1.359	1.420	0.028
H12	2.262	-0.715	0.153

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5402	2.5610	2.9686	1.0923	1.0938	1.0894	2.1698	2.1719	2.7900	3.4998	3.8228
C2	1.5402		1.5304	2.3963	2.1803	2.1845	2.1811	1.0915	1.0931	2.1666	2.1619	3.2307
C3	2.5610	1.5304		1.4186	3.5044	2.8259	2.8255	2.1420	2.1391	1.0953	1.0943	1.9495
O4	2.9686	2.3963	1.4186		3.9490	3.3783	2.6763	2.6159	3.3262	2.0706	2.0680	0.9499
H5	1.0923	2.1803	3.5044	3.9490		1.7666	1.7684	2.5102	2.5092	3.7902	4.3228	4.8446
H6	1.0938	2.1845	2.8259	3.3783	1.7666		1.7670	3.0814	2.5277	2.6113	3.8026	4.0745
H7	1.0894	2.1811	2.8255	2.6763	1.7684	1.7670		2.5242	3.0795	3.1430	3.8356	3.5137
H8	2.1698	1.0915	2.1420	2.6159	2.5102	3.0814	2.5242		1.7592	3.0545	2.4846	3.4930
H9	2.1719	1.0931	2.1391	3.3262	2.5092	2.5277	3.0795	1.7592		2.5045	2.4290	4.0528
H10	2.7900	2.1666	1.0953	2.0706	3.7902	2.6113	3.1430	3.0545	2.5045		1.7711	2.3133
H11	3.4998	2.1619	1.0943	2.0680	4.3228	3.8026	3.8356	2.4846	2.4290	1.7711		2.3216
H12	3.8228	3.2307	1.9495	0.9499	4.8446	4.0745	3.5137	3.4930	4.0528	2.3133	2.3216

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	113.032	C1	C2	H8	109.897
C1	C2	H9	109.970	C2	C1	H5	110.685
C2	C1	H6	110.928	C2	C1	H7	110.918
C2	C3	O4	108.631	C2	C3	H10	110.105
C2	C3	H11	109.790	C3	C2	H8	108.395
C3	C2	H9	108.087	C3	O4	H12	109.193
O4	C3	H10	110.243	O4	C3	H11	110.094
H5	C1	H6	107.825	H5	C1	H7	108.301
H6	C1	H7	108.067	H8	C2	H9	107.274
H10	C3	H11	107.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	-0.040
3	C	-0.099
4	O	-0.604
5	H	0.127
6	H	0.088
7	H	0.136
8	H	0.086
9	H	0.086
10	H	0.082
11	H	0.113
12	H	0.417

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

	x	y	z	Total
	0.783	1.143	1.141	1.795
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.483	-0.068	2.138
y	-0.068	-27.216	-0.581
z	2.138	-0.581	-26.626

Traceless
	x	y	z
x	4.439	-0.068	2.138
y	-0.068	-2.662	-0.581
z	2.138	-0.581	-1.777

Polar
3z²-r²	-3.554
x²-y²	4.734
xy	-0.068
xz	2.138
yz	-0.581

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

	x	y	z
x	5.633	0.039	0.116
y	0.039	4.984	0.021
z	0.116	0.021	4.620

<r²> (average value of r²) Å²

<r²>	81.911
(<r²>)^1/2	9.050

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

using model chemistry: HF/CEP-31G*

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/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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