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/6-31G(2df,p)

	hartrees
Energy at 0K	-193.139213
Energy at 298.15K	-193.148353
Nuclear repulsion energy	131.218129

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4189	3793	48.07
2	A'	3236	2930	49.60
3	A'	3179	2878	26.55
4	A'	3162	2863	42.11
5	A'	3123	2827	58.95
6	A'	1654	1497	3.61
7	A'	1630	1476	5.16
8	A'	1611	1459	0.42
9	A'	1597	1446	5.00
10	A'	1539	1394	0.16
11	A'	1467	1329	11.54
12	A'	1362	1233	80.06
13	A'	1197	1084	37.74
14	A'	1165	1055	64.88
15	A'	1100	996	1.85
16	A'	945	855	4.62
17	A'	488	441	10.22
18	A'	293	266	4.11
19	A"	3233	2928	104.32
20	A"	3206	2903	0.34
21	A"	3148	2850	57.87
22	A"	1617	1465	4.85
23	A"	1428	1293	0.02
24	A"	1376	1246	0.50
25	A"	1291	1169	2.81
26	A"	965	873	2.41
27	A"	813	737	0.23
28	A"	290	263	119.66
29	A"	248	224	5.42
30	A"	138	125	4.98

Unscaled Zero Point Vibrational Energy (zpe) 25343.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 22948.4 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/6-31G(2df,p)

A	B	C
0.90151	0.12790	0.11937

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	1.225	0.000
C2	0.000	0.738	0.000
C3	0.106	-0.776	0.000
O4	1.463	-1.124	0.000
H5	-1.491	2.310	0.000
H6	-1.983	0.873	0.878
H7	-1.983	0.873	-0.878
H8	0.524	1.120	0.872
H9	0.524	1.120	-0.872
H10	-0.397	-1.182	0.879
H11	-0.397	-1.182	-0.879
H12	1.550	-2.060	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5271	2.5336	3.7402	1.0852	1.0870	1.0870	2.1586	2.1586	2.7696	2.7696	4.4469
C2	1.5271		1.5183	2.3684	2.1662	2.1730	2.1730	1.0866	1.0866	2.1490	2.1490	3.1987
C3	2.5336	1.5183		1.4004	3.4747	2.8030	2.8030	2.1284	2.1284	1.0908	1.0908	1.9318
O4	3.7402	2.3684	1.4004		4.5296	4.0786	4.0786	2.5840	2.5840	2.0575	2.0575	0.9395
H5	1.0852	2.1662	3.4747	4.5296		1.7537	1.7537	2.4978	2.4978	3.7631	3.7631	5.3235
H6	1.0870	2.1730	2.8030	4.0786	1.7537		1.7558	2.5197	3.0677	2.5963	3.1347	4.6750
H7	1.0870	2.1730	2.8030	4.0786	1.7537	1.7558		3.0677	2.5197	3.1347	2.5963	4.6750
H8	2.1586	1.0866	2.1284	2.5840	2.4978	2.5197	3.0677		1.7439	2.4795	3.0352	3.4528
H9	2.1586	1.0866	2.1284	2.5840	2.4978	3.0677	2.5197	1.7439		3.0352	2.4795	3.4528
H10	2.7696	2.1490	1.0908	2.0575	3.7631	2.5963	3.1347	2.4795	3.0352		1.7572	2.3092
H11	2.7696	2.1490	1.0908	2.0575	3.7631	3.1347	2.5963	3.0352	2.4795	1.7572		2.3092
H12	4.4469	3.1987	1.9318	0.9395	5.3235	4.6750	4.6750	3.4528	3.4528	2.3092	2.3092

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	112.601	C1	C2	H8	110.214
C1	C2	H9	110.214	C2	C1	H5	110.909
C2	C1	H6	111.344	C2	C1	H7	111.344
C2	C3	O4	108.408	C2	C3	H10	109.815
C2	C3	H11	109.815	C3	C2	H8	108.444
C3	C2	H9	108.444	C3	O4	H12	109.724
O4	C3	H10	110.748	O4	C3	H11	110.748
H5	C1	H6	107.671	H5	C1	H7	107.671
H6	C1	H7	107.727	H8	C2	H9	106.724
H10	C3	H11	107.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.423
2	C	-0.222
3	C	0.023
4	O	-0.571
5	H	0.139
6	H	0.131
7	H	0.131
8	H	0.132
9	H	0.132
10	H	0.102
11	H	0.102
12	H	0.326

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

	x	y	z	Total
	-1.112	-0.988	0.000	1.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.255	-0.929	0.000
y	-0.929	-21.757	0.000
z	0.000	0.000	-26.362

Traceless
	x	y	z
x	-5.196	-0.929	0.000
y	-0.929	6.052	0.000
z	0.000	0.000	-0.856

Polar
3z²-r²	-1.711
x²-y²	-7.499
xy	-0.929
xz	0.000
yz	0.000

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

	x	y	z
x	5.570	-0.468	0.000
y	-0.468	5.713	0.000
z	0.000	0.000	4.941

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-193.139343
Energy at 298.15K
HF Energy	-193.139343
Nuclear repulsion energy	133.401708

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/6-31G(2df,p)

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	4191	3795	50.33	87.49	0.29	0.45
2	A	3258	2950	39.61	36.13	0.72	0.84
3	A	3228	2923	74.64	53.35	0.57	0.72
4	A	3203	2900	27.80	85.61	0.72	0.84
5	A	3173	2873	46.57	164.60	0.04	0.08
6	A	3165	2866	73.45	64.60	0.22	0.35
7	A	3151	2853	30.17	75.62	0.73	0.84
8	A	3125	2829	63.72	78.86	0.17	0.29
9	A	1651	1495	2.47	5.41	0.72	0.84
10	A	1627	1474	6.64	4.62	0.75	0.85
11	A	1613	1461	4.68	15.88	0.75	0.86
12	A	1601	1449	1.47	16.10	0.74	0.85
13	A	1590	1440	6.85	1.16	0.20	0.34
14	A	1539	1394	2.32	1.42	0.74	0.85
15	A	1497	1356	2.69	0.88	0.75	0.86
16	A	1431	1296	30.78	11.95	0.71	0.83
17	A	1380	1250	3.24	6.72	0.74	0.85
18	A	1355	1227	57.72	2.28	0.74	0.85
19	A	1263	1144	10.53	1.17	0.18	0.31
20	A	1219	1104	13.91	4.62	0.58	0.74
21	A	1150	1041	55.70	3.01	0.60	0.75
22	A	1065	964	20.05	5.72	0.74	0.85
23	A	995	901	2.38	0.78	0.73	0.85
24	A	912	826	1.50	12.92	0.14	0.24
25	A	831	752	0.60	0.81	0.32	0.49
26	A	511	462	8.19	0.22	0.54	0.70
27	A	348	315	10.54	0.32	0.36	0.53
28	A	276	250	115.37	2.44	0.74	0.85
29	A	244	221	2.30	0.04	0.60	0.75
30	A	152	138	6.05	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25372.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 22974.8 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/6-31G(2df,p)

A	B	C
0.48959	0.17115	0.14492

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.543	-0.510	0.125
C2	-0.629	0.642	-0.284
C3	0.773	0.531	0.290
O4	1.378	-0.628	-0.215
H5	-2.531	-0.394	-0.310
H6	-1.660	-0.551	1.206
H7	-1.137	-1.460	-0.203
H8	-0.552	0.686	-1.367
H9	-1.055	1.589	0.042
H10	0.724	0.495	1.380
H11	1.352	1.414	0.018
H12	2.232	-0.730	0.162

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5276	2.5456	2.9432	1.0859	1.0874	1.0837	2.1545	2.1571	2.7796	3.4779	3.7820
C2	1.5276		1.5194	2.3759	2.1664	2.1696	2.1643	1.0870	1.0880	2.1494	2.1466	3.2042
C3	2.5456	1.5194		1.4015	3.4838	2.8159	2.8032	2.1285	2.1266	1.0910	1.0900	1.9325
O4	2.9432	2.3759	1.4015		3.9171	3.3540	2.6488	2.6038	3.3012	2.0573	2.0555	0.9393
H5	1.0859	2.1664	3.4838	3.9171		1.7557	1.7583	2.4898	2.4969	3.7739	4.2954	4.7984
H6	1.0874	2.1696	2.8159	3.3540	1.7557		1.7562	3.0623	2.5099	2.6090	3.7868	4.0331
H7	1.0837	2.1643	2.8032	2.6488	1.7583	1.7562		2.5100	3.0597	3.1294	3.8080	3.4665
H8	2.1545	1.0870	2.1285	2.6038	2.4898	3.0623	2.5100		1.7481	3.0353	2.4646	3.4781
H9	2.1571	1.0880	2.1266	3.3012	2.4969	2.5099	3.0597	1.7481		2.4795	2.4126	4.0242
H10	2.7796	2.1494	1.0910	2.0573	3.7739	2.6090	3.1294	3.0353	2.4795		1.7586	2.2932
H11	3.4779	2.1466	1.0900	2.0555	4.2954	3.7868	3.8080	2.4646	2.4126	1.7586		2.3225
H12	3.7820	3.2042	1.9325	0.9393	4.7984	4.0331	3.4665	3.4781	4.0242	2.2932	2.3225

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	113.325	C1	C2	H8	109.836
C1	C2	H9	109.986	C2	C1	H5	110.852
C2	C1	H6	111.013	C2	C1	H7	110.814
C2	C3	O4	108.794	C2	C3	H10	109.759
C2	C3	H11	109.604	C3	C2	H8	108.355
C3	C2	H9	108.152	C3	O4	H12	109.715
O4	C3	H10	110.636	O4	C3	H11	110.560
H5	C1	H6	107.774	H5	C1	H7	108.282
H6	C1	H7	107.982	H8	C2	H9	106.970
H10	C3	H11	107.475

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	-0.229
3	C	0.009
4	O	-0.566
5	H	0.129
6	H	0.123
7	H	0.155
8	H	0.131
9	H	0.117
10	H	0.102
11	H	0.107
12	H	0.328

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

	x	y	z	Total
	0.746	0.898	0.974	1.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.700	-0.210	1.946
y	-0.210	-26.915	-0.525
z	1.946	-0.525	-26.548

Traceless
	x	y	z
x	4.032	-0.210	1.946
y	-0.210	-2.291	-0.525
z	1.946	-0.525	-1.740

Polar
3z²-r²	-3.481
x²-y²	4.215
xy	-0.210
xz	1.946
yz	-0.525

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

	x	y	z
x	5.907	0.019	0.082
y	0.019	5.272	-0.005
z	0.082	-0.005	5.031

<r²> (average value of r²) Å²

<r²>	94.598
(<r²>)^1/2	9.726

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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