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**

	hartrees
Energy at 0K	-193.127959
Energy at 298.15K	-193.137115
Nuclear repulsion energy	131.157035

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4191	3783	44.18
2	A'	3252	2935	52.69
3	A'	3197	2885	28.05
4	A'	3177	2868	44.69
5	A'	3140	2834	63.22
6	A'	1666	1504	4.48
7	A'	1640	1480	5.85
8	A'	1622	1464	0.37
9	A'	1604	1447	5.80
10	A'	1552	1401	0.42
11	A'	1474	1330	10.65
12	A'	1361	1229	92.04
13	A'	1199	1082	39.35
14	A'	1172	1058	67.03
15	A'	1107	999	1.87
16	A'	951	858	5.50
17	A'	490	442	11.18
18	A'	297	268	4.67
19	A"	3250	2933	112.05
20	A"	3224	2910	0.05
21	A"	3167	2858	66.38
22	A"	1628	1470	5.37
23	A"	1435	1296	0.09
24	A"	1382	1248	0.52
25	A"	1296	1170	3.29
26	A"	972	878	3.00
27	A"	819	740	0.10
28	A"	298	269	139.49
29	A"	248	224	5.38
30	A"	140	126	5.52

Unscaled Zero Point Vibrational Energy (zpe) 25473.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 22992.8 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**

A	B	C
0.90112	0.12780	0.11928

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	1.227	0.000
C2	0.000	0.738	0.000
C3	0.104	-0.777	0.000
O4	1.463	-1.125	0.000
H5	-1.489	2.311	0.000
H6	-1.984	0.878	0.878
H7	-1.984	0.878	-0.878
H8	0.525	1.117	0.872
H9	0.525	1.117	-0.872
H10	-0.399	-1.183	0.878
H11	-0.399	-1.183	-0.878
H12	1.555	-2.063	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5273	2.5340	3.7415	1.0849	1.0868	1.0868	2.1590	2.1590	2.7713	2.7713	4.4532
C2	1.5273		1.5181	2.3683	2.1663	2.1738	2.1738	1.0863	1.0863	2.1493	2.1493	3.2028
C3	2.5340	1.5181		1.4031	3.4748	2.8046	2.8046	2.1272	2.1272	1.0904	1.0904	1.9385
O4	3.7415	2.3683	1.4031		4.5299	4.0817	4.0817	2.5816	2.5816	2.0593	2.0593	0.9424
H5	1.0849	2.1663	3.4748	4.5299		1.7525	1.7525	2.4985	2.4985	3.7645	3.7645	5.3285
H6	1.0868	2.1738	2.8046	4.0817	1.7525		1.7553	2.5207	3.0682	2.5999	3.1374	4.6835
H7	1.0868	2.1738	2.8046	4.0817	1.7525	1.7553		3.0682	2.5207	3.1374	2.5999	4.6835
H8	2.1590	1.0863	2.1272	2.5816	2.4985	2.5207	3.0682		1.7433	2.4789	3.0344	3.4539
H9	2.1590	1.0863	2.1272	2.5816	2.4985	3.0682	2.5207	1.7433		3.0344	2.4789	3.4539
H10	2.7713	2.1493	1.0904	2.0593	3.7645	2.5999	3.1374	2.4789	3.0344		1.7569	2.3151
H11	2.7713	2.1493	1.0904	2.0593	3.7645	3.1374	2.5999	3.0344	2.4789	1.7569		2.3151
H12	4.4532	3.2028	1.9385	0.9424	5.3285	4.6835	4.6835	3.4539	3.4539	2.3151	2.3151

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	112.623	C1	C2	H8	110.253
C1	C2	H9	110.253	C2	C1	H5	110.918
C2	C1	H6	111.404	C2	C1	H7	111.404
C2	C3	O4	108.271	C2	C3	H10	109.882
C2	C3	H11	109.882	C3	C2	H8	108.392
C3	C2	H9	108.392	C3	O4	H12	109.917
O4	C3	H10	110.732	O4	C3	H11	110.732
H5	C1	H6	107.603	H5	C1	H7	107.603
H6	C1	H7	107.724	H8	C2	H9	106.727
H10	C3	H11	107.344

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.348
2	C	-0.227
3	C	0.124
4	O	-0.647
5	H	0.120
6	H	0.111
7	H	0.111
8	H	0.125
9	H	0.125
10	H	0.086
11	H	0.086
12	H	0.335

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

	x	y	z	Total
	-1.221	-1.066	0.000	1.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.605	-1.020	0.000
y	-1.020	-21.643	0.000
z	0.000	0.000	-26.603

Traceless
	x	y	z
x	-5.482	-1.020	0.000
y	-1.020	6.461	0.000
z	0.000	0.000	-0.979

Polar
3z²-r²	-1.958
x²-y²	-7.962
xy	-1.020
xz	0.000
yz	0.000

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

	x	y	z
x	5.380	-0.423	0.000
y	-0.423	5.550	0.000
z	0.000	0.000	4.814

<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**

	hartrees
Energy at 0K	-193.128113
Energy at 298.15K
HF Energy	-193.128113
Nuclear repulsion energy	133.364878

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**

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	4193	3785	46.95	98.73	0.30	0.47
2	A	3276	2957	40.14	41.22	0.71	0.83
3	A	3243	2927	82.93	54.38	0.56	0.72
4	A	3221	2907	27.98	91.13	0.74	0.85
5	A	3188	2878	54.01	170.22	0.04	0.08
6	A	3180	2870	87.95	80.15	0.24	0.39
7	A	3170	2861	23.99	73.29	0.73	0.84
8	A	3143	2837	67.81	81.01	0.19	0.32
9	A	1664	1502	3.16	6.91	0.73	0.84
10	A	1638	1478	7.18	6.34	0.75	0.85
11	A	1624	1466	5.36	19.84	0.75	0.86
12	A	1611	1454	1.50	19.87	0.74	0.85
13	A	1596	1441	7.13	1.80	0.25	0.40
14	A	1552	1401	2.48	2.14	0.74	0.85
15	A	1506	1360	2.39	1.11	0.75	0.86
16	A	1437	1297	28.83	15.72	0.71	0.83
17	A	1387	1252	2.93	8.52	0.75	0.85
18	A	1355	1223	69.40	2.76	0.75	0.86
19	A	1269	1145	12.94	1.22	0.30	0.47
20	A	1221	1102	11.71	5.49	0.62	0.77
21	A	1157	1044	62.08	3.25	0.61	0.76
22	A	1072	967	20.89	6.62	0.75	0.85
23	A	1003	905	2.86	0.95	0.74	0.85
24	A	919	829	1.73	12.98	0.16	0.28
25	A	837	755	0.69	0.94	0.38	0.55
26	A	514	464	9.18	0.26	0.55	0.71
27	A	351	317	13.47	0.47	0.45	0.62
28	A	281	254	132.80	3.40	0.73	0.85
29	A	245	221	2.59	0.05	0.53	0.69
30	A	156	140	6.53	0.07	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 25502.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 23018.4 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**

A	B	C
0.48860	0.17130	0.14496

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	-0.511	0.126
C2	-0.629	0.642	-0.285
C3	0.772	0.533	0.291
O4	1.377	-0.629	-0.215
H5	-2.530	-0.396	-0.308
H6	-1.658	-0.552	1.206
H7	-1.135	-1.460	-0.204
H8	-0.552	0.685	-1.368
H9	-1.057	1.589	0.040
H10	0.723	0.498	1.380
H11	1.351	1.415	0.017
H12	2.234	-0.735	0.162

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5273	2.5446	2.9413	1.0857	1.0871	1.0832	2.1545	2.1570	2.7788	3.4772	3.7831
C2	1.5273		1.5190	2.3762	2.1662	2.1696	2.1638	1.0866	1.0881	2.1493	2.1467	3.2087
C3	2.5446	1.5190		1.4042	3.4828	2.8146	2.8030	2.1274	2.1268	1.0905	1.0895	1.9396
O4	2.9413	2.3762	1.4042		3.9156	3.3519	2.6466	2.6027	3.3026	2.0590	2.0573	0.9423
H5	1.0857	2.1662	3.4828	3.9156		1.7547	1.7575	2.4910	2.4960	3.7727	4.2951	4.7998
H6	1.0871	2.1696	2.8146	3.3519	1.7547		1.7559	3.0623	2.5109	2.6082	3.7862	4.0338
H7	1.0832	2.1638	2.8030	2.6466	1.7575	1.7559		2.5088	3.0592	3.1296	3.8073	3.4662
H8	2.1545	1.0866	2.1274	2.6027	2.4910	3.0623	2.5088		1.7477	3.0343	2.4637	3.4807
H9	2.1570	1.0881	2.1268	3.3026	2.4960	2.5109	3.0592	1.7477		2.4805	2.4140	4.0307
H10	2.7788	2.1493	1.0905	2.0590	3.7727	2.6082	3.1296	3.0343	2.4805		1.7581	2.2991
H11	3.4772	2.1467	1.0895	2.0573	4.2951	3.7862	3.8073	2.4637	2.4140	1.7581		2.3291
H12	3.7831	3.2087	1.9396	0.9423	4.7998	4.0338	3.4662	3.4807	4.0307	2.2991	2.3291

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	113.292	C1	C2	H8	109.874
C1	C2	H9	109.988	C2	C1	H5	110.867
C2	C1	H6	111.053	C2	C1	H7	110.816
C2	C3	O4	108.693	C2	C3	H10	109.811
C2	C3	H11	109.665	C3	C2	H8	108.319
C3	C2	H9	108.191	C3	O4	H12	109.938
O4	C3	H10	110.616	O4	C3	H11	110.545
H5	C1	H6	107.718	H5	C1	H7	108.255
H6	C1	H7	108.005	H8	C2	H9	106.960
H10	C3	H11	107.502

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.336
2	C	-0.227
3	C	0.109
4	O	-0.642
5	H	0.109
6	H	0.102
7	H	0.139
8	H	0.124
9	H	0.106
10	H	0.087
11	H	0.092
12	H	0.336

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

	x	y	z	Total
	0.795	0.973	1.057	1.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.629	-0.148	2.074
y	-0.148	-27.108	-0.586
z	2.074	-0.586	-26.796

Traceless
	x	y	z
x	4.323	-0.148	2.074
y	-0.148	-2.396	-0.586
z	2.074	-0.586	-1.927

Polar
3z²-r²	-3.855
x²-y²	4.479
xy	-0.148
xz	2.074
yz	-0.586

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

	x	y	z
x	5.704	-0.009	0.092
y	-0.009	5.118	0.014
z	0.092	0.014	4.909

<r²> (average value of r²) Å²

<r²>	94.669
(<r²>)^1/2	9.730

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

using model chemistry: HF/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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