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/cc-pVDZ

	hartrees
Energy at 0K	-193.130226
Energy at 298.15K	-193.139403
Nuclear repulsion energy	130.996065

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4157	3774	56.82
2	A'	3249	2950	49.42
3	A'	3188	2895	22.25
4	A'	3170	2878	53.37
5	A'	3133	2845	65.83
6	A'	1634	1484	3.72
7	A'	1615	1466	7.59
8	A'	1593	1446	1.46
9	A'	1586	1440	2.04
10	A'	1527	1386	0.24
11	A'	1459	1324	13.26
12	A'	1361	1236	84.93
13	A'	1193	1084	53.05
14	A'	1168	1061	49.94
15	A'	1111	1009	3.90
16	A'	948	861	4.14
17	A'	489	444	10.80
18	A'	294	267	4.29
19	A"	3245	2947	110.81
20	A"	3219	2923	1.32
21	A"	3163	2872	63.79
22	A"	1596	1449	6.05
23	A"	1421	1290	0.01
24	A"	1366	1241	0.49
25	A"	1280	1162	2.94
26	A"	963	874	2.95
27	A"	819	743	0.29
28	A"	304	276	123.22
29	A"	253	229	5.44
30	A"	140	127	4.76

Unscaled Zero Point Vibrational Energy (zpe) 25320.7 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 22991.2 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/cc-pVDZ

A	B	C
0.89788	0.12773	0.11925

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.442	1.233	0.000
C2	0.000	0.735	0.000
C3	0.102	-0.778	0.000
O4	1.461	-1.128	0.000
H5	-1.477	2.324	0.000
H6	-1.985	0.885	0.883
H7	-1.985	0.885	-0.883
H8	0.532	1.115	0.876
H9	0.532	1.115	-0.876
H10	-0.404	-1.186	0.884
H11	-0.404	-1.186	-0.884
H12	1.543	-2.069	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5253	2.5355	3.7412	1.0917	1.0937	1.0937	2.1623	2.1623	2.7762	2.7762	4.4509
C2	1.5253		1.5165	2.3669	2.1699	2.1777	2.1777	1.0933	1.0933	2.1524	2.1524	3.2001
C3	2.5355	1.5165		1.4028	3.4813	2.8110	2.8110	2.1302	2.1302	1.0972	1.0972	1.9343
O4	3.7412	2.3669	1.4028		4.5328	4.0869	4.0869	2.5810	2.5810	2.0648	2.0648	0.9446
H5	1.0917	2.1699	3.4813	4.5328		1.7632	1.7632	2.5030	2.5030	3.7750	3.7750	5.3310
H6	1.0937	2.1777	2.8110	4.0869	1.7632		1.7662	2.5271	3.0792	2.6048	3.1476	4.6852
H7	1.0937	2.1777	2.8110	4.0869	1.7632	1.7662		3.0792	2.5271	3.1476	2.6048	4.6852
H8	2.1623	1.0933	2.1302	2.5810	2.5030	2.5271	3.0792		1.7527	2.4840	3.0445	3.4537
H9	2.1623	1.0933	2.1302	2.5810	2.5030	3.0792	2.5271	1.7527		3.0445	2.4840	3.4537
H10	2.7762	2.1524	1.0972	2.0648	3.7750	2.6048	3.1476	2.4840	3.0445		1.7678	2.3140
H11	2.7762	2.1524	1.0972	2.0648	3.7750	3.1476	2.6048	3.0445	2.4840	1.7678		2.3140
H12	4.4509	3.2001	1.9343	0.9446	5.3310	4.6852	4.6852	3.4537	3.4537	2.3140	2.3140

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	112.930	C1	C2	H8	110.237
C1	C2	H9	110.237	C2	C1	H5	110.934
C2	C1	H6	111.436	C2	C1	H7	111.436
C2	C3	O4	108.283	C2	C3	H10	109.836
C2	C3	H11	109.836	C3	C2	H8	108.327
C3	C2	H9	108.327	C3	O4	H12	109.431
O4	C3	H10	110.777	O4	C3	H11	110.777
H5	C1	H6	107.575	H5	C1	H7	107.575
H6	C1	H7	107.695	H8	C2	H9	106.554
H10	C3	H11	107.331

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.103
3	C	0.204
4	O	-0.364
5	H	0.034
6	H	0.028
7	H	0.028
8	H	0.034
9	H	0.034
10	H	0.007
11	H	0.007
12	H	0.149

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

	x	y	z	Total
	-1.148	-1.036	0.000	1.546
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.607	-0.938	0.000
y	-0.938	-21.916	0.000
z	0.000	0.000	-26.552

Traceless
	x	y	z
x	-5.373	-0.938	0.000
y	-0.938	6.164	0.000
z	0.000	0.000	-0.791

Polar
3z²-r²	-1.582
x²-y²	-7.691
xy	-0.938
xz	0.000
yz	0.000

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

	x	y	z
x	5.611	-0.445	0.000
y	-0.445	5.775	0.000
z	0.000	0.000	4.924

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-193.130519
Energy at 298.15K
HF Energy	-193.130519
Nuclear repulsion energy	133.189577

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/cc-pVDZ

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	4158	3776	61.07	94.24	0.30	0.47
2	A	3274	2972	36.75	47.19	0.73	0.84
3	A	3240	2942	75.92	64.76	0.58	0.73
4	A	3214	2918	33.89	99.59	0.73	0.85
5	A	3184	2891	58.36	197.26	0.04	0.07
6	A	3173	2881	98.49	106.25	0.25	0.40
7	A	3163	2872	10.03	72.95	0.73	0.85
8	A	3135	2847	68.93	91.12	0.18	0.31
9	A	1631	1481	2.18	5.86	0.74	0.85
10	A	1608	1460	10.17	3.59	0.66	0.80
11	A	1591	1445	6.09	15.80	0.74	0.85
12	A	1583	1437	3.58	14.40	0.65	0.79
13	A	1579	1433	1.50	3.27	0.60	0.75
14	A	1529	1388	3.39	1.61	0.66	0.79
15	A	1485	1348	2.21	0.97	0.75	0.86
16	A	1427	1296	34.42	11.00	0.72	0.83
17	A	1373	1246	5.24	6.98	0.74	0.85
18	A	1351	1226	57.93	1.36	0.68	0.81
19	A	1256	1140	11.60	0.85	0.15	0.26
20	A	1214	1102	17.38	5.31	0.64	0.78
21	A	1156	1050	47.61	3.16	0.64	0.78
22	A	1068	969	25.93	5.88	0.75	0.86
23	A	993	902	2.69	0.74	0.69	0.81
24	A	919	835	1.47	13.17	0.14	0.25
25	A	832	756	0.70	0.70	0.36	0.53
26	A	512	465	8.72	0.25	0.50	0.67
27	A	352	320	13.10	0.38	0.45	0.62
28	A	285	258	116.02	3.25	0.73	0.85
29	A	249	226	2.91	0.05	0.58	0.73
30	A	156	141	5.79	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25344.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 23012.3 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/cc-pVDZ

A	B	C
0.48713	0.17133	0.14487

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

Geometric Data calculated at HF/cc-pVDZ

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	-0.282
C3	0.774	0.534	0.288
O4	1.375	-0.631	-0.214
H5	-2.533	-0.400	-0.321
H6	-1.668	-0.548	1.212
H7	-1.126	-1.465	-0.197
H8	-0.552	0.686	-1.373
H9	-1.058	1.595	0.044
H10	0.728	0.505	1.384
H11	1.354	1.420	0.006
H12	2.234	-0.732	0.167

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5261	2.5455	2.9393	1.0924	1.0941	1.0902	2.1579	2.1616	2.7875	3.4827	3.7823
C2	1.5261		1.5179	2.3752	2.1706	2.1744	2.1670	1.0939	1.0947	2.1538	2.1496	3.2066
C3	2.5455	1.5179		1.4042	3.4892	2.8259	2.8002	2.1308	2.1309	1.0975	1.0962	1.9359
O4	2.9393	2.3752	1.4042		3.9162	3.3621	2.6367	2.6064	3.3080	2.0651	2.0630	0.9446
H5	1.0924	2.1706	3.4892	3.9162		1.7659	1.7691	2.4913	2.5068	3.7896	4.3042	4.8027
H6	1.0941	2.1744	2.8259	3.3621	1.7659		1.7666	3.0735	2.5149	2.6232	3.8026	4.0436
H7	1.0902	2.1670	2.8002	2.6367	1.7691	1.7666		2.5181	3.0702	3.1339	3.8103	3.4581
H8	2.1579	1.0939	2.1308	2.6064	2.4913	3.0735	2.5181		1.7573	3.0454	2.4648	3.4846
H9	2.1616	1.0947	2.1309	3.3080	2.5068	2.5149	3.0702	1.7573		2.4853	2.4192	4.0328
H10	2.7875	2.1538	1.0975	2.0651	3.7896	2.6232	3.1339	3.0454	2.4853		1.7687	2.2972
H11	3.4827	2.1496	1.0962	2.0630	4.3042	3.8026	3.8103	2.4648	2.4192	1.7687		2.3298
H12	3.7823	3.2066	1.9359	0.9446	4.8027	4.0436	3.4581	3.4846	4.0328	2.2972	2.3298

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	113.489	C1	C2	H8	109.798
C1	C2	H9	110.047	C2	C1	H5	110.898
C2	C1	H6	111.097	C2	C1	H7	110.740
C2	C3	O4	108.687	C2	C3	H10	109.828
C2	C3	H11	109.581	C3	C2	H8	108.243
C3	C2	H9	108.207	C3	O4	H12	109.458
O4	C3	H10	110.678	O4	C3	H11	110.592
H5	C1	H6	107.728	H5	C1	H7	108.302
H6	C1	H7	107.949	H8	C2	H9	106.819
H10	C3	H11	107.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.047
2	C	-0.100
3	C	0.191
4	O	-0.365
5	H	0.027
6	H	0.022
7	H	0.048
8	H	0.034
9	H	0.019
10	H	0.007
11	H	0.012
12	H	0.152

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

	x	y	z	Total
	0.786	0.931	1.007	1.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.860	-0.178	1.960
y	-0.178	-27.192	-0.556
z	1.960	-0.556	-26.793

Traceless
	x	y	z
x	4.133	-0.178	1.960
y	-0.178	-2.366	-0.556
z	1.960	-0.556	-1.767

Polar
3z²-r²	-3.534
x²-y²	4.332
xy	-0.178
xz	1.960
yz	-0.556

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

	x	y	z
x	5.925	0.052	0.115
y	0.052	5.311	-0.009
z	0.115	-0.009	5.062

<r²> (average value of r²) Å²

<r²>	94.843
(<r²>)^1/2	9.739

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

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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