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 BLYP/3-21G*

	hartrees
Energy at 0K	-193.180154
Energy at 298.15K	-193.188980
Nuclear repulsion energy	128.097464

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3271	8.92
2	A'	3035	3016	35.27
3	A'	2989	2969	22.37
4	A'	2969	2950	23.41
5	A'	2879	2860	57.96
6	A'	1554	1544	4.12
7	A'	1536	1526	4.45
8	A'	1523	1513	2.17
9	A'	1437	1427	5.42
10	A'	1416	1407	2.38
11	A'	1336	1327	2.81
12	A'	1246	1238	45.04
13	A'	1083	1076	5.97
14	A'	992	986	6.00
15	A'	954	948	57.86
16	A'	861	856	10.12
17	A'	433	430	10.31
18	A'	262	261	5.32
19	A"	3039	3020	68.36
20	A"	3010	2991	0.56
21	A"	2898	2879	75.80
22	A"	1534	1524	7.86
23	A"	1321	1313	0.72
24	A"	1253	1245	0.08
25	A"	1151	1144	0.06
26	A"	916	910	3.30
27	A"	781	776	1.74
28	A"	286	284	118.40
29	A"	232	230	3.21
30	A"	122	121	4.59

Unscaled Zero Point Vibrational Energy (zpe) 23169.9 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 23019.3 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 BLYP/3-21G*

A	B	C
0.84811	0.12344	0.11484

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.467	1.252	0.000
C2	0.000	0.743	0.000
C3	0.075	-0.798	0.000
O4	1.515	-1.129	0.000
H5	-1.500	2.354	0.000
H6	-2.006	0.893	0.894
H7	-2.006	0.893	-0.894
H8	0.538	1.111	0.890
H9	0.538	1.111	-0.890
H10	-0.451	-1.189	0.897
H11	-0.451	-1.189	-0.897
H12	1.578	-2.137	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5530	2.5649	3.8159	1.1023	1.1038	1.1038	2.1987	2.1987	2.7923	2.7923	4.5560
C2	1.5530		1.5429	2.4083	2.2005	2.2015	2.2015	1.1029	1.1029	2.1780	2.1780	3.2841
C3	2.5649	1.5429		1.4777	3.5227	2.8263	2.8263	2.1561	2.1561	1.1110	1.1110	2.0133
O4	3.8159	2.4083	1.4777		4.6060	4.1574	4.1574	2.6002	2.6002	2.1616	2.1616	1.0098
H5	1.1023	2.2005	3.5227	4.6060		1.7858	1.7858	2.5475	2.5475	3.8023	3.8023	5.4439
H6	1.1038	2.2015	2.8263	4.1574	1.7858		1.7881	2.5537	3.1151	2.5990	3.1563	4.7776
H7	1.1038	2.2015	2.8263	4.1574	1.7858	1.7881		3.1151	2.5537	3.1563	2.5990	4.7776
H8	2.1987	1.1029	2.1561	2.6002	2.5475	2.5537	3.1151		1.7796	2.5039	3.0760	3.5241
H9	2.1987	1.1029	2.1561	2.6002	2.5475	3.1151	2.5537	1.7796		3.0760	2.5039	3.5241
H10	2.7923	2.1780	1.1110	2.1616	3.8023	2.5990	3.1563	2.5039	3.0760		1.7938	2.4123
H11	2.7923	2.1780	1.1110	2.1616	3.8023	3.1563	2.5990	3.0760	2.5039	1.7938		2.4123
H12	4.5560	3.2841	2.0133	1.0098	5.4439	4.7776	4.7776	3.5241	3.5241	2.4123	2.4123

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	111.883	C1	C2	H8	110.614
C1	C2	H9	110.614	C2	C1	H5	110.793
C2	C1	H6	110.780	C2	C1	H7	110.780
C2	C3	O4	105.724	C2	C3	H10	109.226
C2	C3	H11	109.226	C3	C2	H8	108.004
C3	C2	H9	108.004	C3	O4	H12	106.545
O4	C3	H10	112.468	O4	C3	H11	112.468
H5	C1	H6	108.096	H5	C1	H7	108.096
H6	C1	H7	108.189	H8	C2	H9	107.567
H10	C3	H11	107.664

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.528
2	C	-0.356
3	C	-0.129
4	O	-0.505
5	H	0.181
6	H	0.174
7	H	0.174
8	H	0.187
9	H	0.187
10	H	0.152
11	H	0.152
12	H	0.313

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

	x	y	z	Total
	-1.085	-1.070	0.000	1.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.994	-1.209	0.000
y	-1.209	-21.625	0.000
z	0.000	0.000	-26.552

Traceless
	x	y	z
x	-4.906	-1.209	0.000
y	-1.209	6.148	0.000
z	0.000	0.000	-1.242

Polar
3z²-r²	-2.485
x²-y²	-7.369
xy	-1.209
xz	0.000
yz	0.000

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

	x	y	z
x	5.557	-0.672	0.000
y	-0.672	5.821	0.000
z	0.000	0.000	4.583

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-193.181494
Energy at 298.15K
HF Energy	-193.181494
Nuclear repulsion energy	130.933802

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 BLYP/3-21G*

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	3304	3283	6.49	155.98	0.32	0.48
2	A	3070	3050	19.07	25.38	0.71	0.83
3	A	3034	3014	54.15	49.35	0.55	0.71
4	A	3012	2992	15.33	84.86	0.67	0.80
5	A	2979	2960	30.21	102.64	0.10	0.18
6	A	2973	2954	27.85	85.56	0.08	0.14
7	A	2910	2891	76.23	83.70	0.75	0.85
8	A	2888	2869	62.21	94.04	0.14	0.25
9	A	1547	1537	8.67	2.96	0.70	0.82
10	A	1546	1536	0.56	19.51	0.72	0.83
11	A	1524	1514	9.39	31.00	0.75	0.86
12	A	1503	1493	3.49	18.05	0.74	0.85
13	A	1431	1421	8.16	1.92	0.75	0.86
14	A	1400	1391	5.18	3.88	0.73	0.84
15	A	1372	1363	0.99	7.06	0.75	0.86
16	A	1324	1315	11.93	17.43	0.74	0.85
17	A	1249	1241	14.58	7.77	0.74	0.85
18	A	1230	1222	16.33	20.53	0.71	0.83
19	A	1127	1119	3.39	5.74	0.67	0.80
20	A	1096	1088	4.89	2.31	0.55	0.71
21	A	1003	997	14.38	2.76	0.72	0.84
22	A	938	932	32.00	0.43	0.41	0.59
23	A	915	909	34.24	4.28	0.69	0.82
24	A	835	829	3.00	9.92	0.19	0.32
25	A	768	763	2.47	1.62	0.40	0.57
26	A	469	466	7.76	0.58	0.54	0.70
27	A	324	322	11.50	0.69	0.72	0.84
28	A	264	262	101.50	9.54	0.74	0.85
29	A	240	238	4.80	0.45	0.74	0.85
30	A	161	160	9.12	0.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23215.6 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 23064.7 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 BLYP/3-21G*

A	B	C
0.44132	0.17480	0.14412

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.506	-0.548	0.142
C2	-0.651	0.672	-0.299
C3	0.773	0.593	0.295
O4	1.351	-0.666	-0.229
H5	-2.481	-0.563	-0.374
H6	-1.687	-0.522	1.231
H7	-0.948	-1.465	-0.100
H8	-0.559	0.683	-1.398
H9	-1.120	1.620	0.017
H10	0.707	0.594	1.403
H11	1.362	1.481	-0.016
H12	2.232	-0.799	0.243

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5538	2.5536	2.8834	1.1022	1.1043	1.0996	2.1878	2.2064	2.7923	3.5171	3.7483
C2	1.5538		1.5447	2.4092	2.2082	2.1996	2.1663	1.1035	1.1041	2.1790	2.1879	3.2823
C3	2.5536	1.5447		1.4816	3.5166	2.8586	2.7115	2.1556	2.1714	1.1103	1.1098	2.0179
O4	2.8834	2.4092	1.4816		3.8355	3.3735	2.4370	2.6144	3.3757	2.1602	2.1581	1.0089
H5	1.1022	2.2082	3.5166	3.8355		1.7901	1.7991	2.5093	2.6016	3.8285	4.3667	4.7589
H6	1.1043	2.1996	2.8586	3.3735	1.7901		1.7901	3.1045	2.5267	2.6476	3.8553	4.0513
H7	1.0996	2.1663	2.7115	2.4370	1.7991	1.7901		2.5400	3.0920	3.0394	3.7444	3.2673
H8	2.1878	1.1035	2.1556	2.6144	2.5093	3.1045	2.5400		1.7879	3.0754	2.4971	3.5612
H9	2.2064	1.1041	2.1714	3.3757	2.6016	2.5267	3.0920	1.7879		2.5127	2.4861	4.1406
H10	2.7923	2.1790	1.1103	2.1602	3.8285	2.6476	3.0394	3.0754	2.5127		1.7967	2.3688
H11	3.5171	2.1879	1.1098	2.1581	4.3667	3.8553	3.7444	2.4971	2.4861	1.7967		2.4546
H12	3.7483	3.2823	2.0179	1.0089	4.7589	4.0513	3.2673	3.5612	4.1406	2.3688	2.4546

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	110.999	C1	C2	H8	109.676
C1	C2	H9	111.090	C2	C1	H5	111.348
C2	C1	H6	110.547	C2	C1	H7	108.237
C2	C3	O4	105.499	C2	C3	H10	109.217
C2	C3	H11	109.940	C3	C2	H8	107.810
C3	C2	H9	108.990	C3	O4	H12	106.697
O4	C3	H10	112.112	O4	C3	H11	111.979
H5	C1	H6	108.445	H5	C1	H7	109.592
H6	C1	H7	108.631	H8	C2	H9	108.175
H10	C3	H11	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.517
2	C	-0.359
3	C	-0.134
4	O	-0.500
5	H	0.167
6	H	0.163
7	H	0.199
8	H	0.188
9	H	0.167
10	H	0.154
11	H	0.156
12	H	0.316

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

	x	y	z	Total
	0.910	0.791	1.065	1.609
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.760	-0.405	2.085
y	-0.405	-26.790	-0.655
z	2.085	-0.655	-26.643

Traceless
	x	y	z
x	3.957	-0.405	2.085
y	-0.405	-2.089	-0.655
z	2.085	-0.655	-1.868

Polar
3z²-r²	-3.736
x²-y²	4.030
xy	-0.405
xz	2.085
yz	-0.655

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

	x	y	z
x	5.960	-0.109	0.206
y	-0.109	5.169	0.043
z	0.206	0.043	4.774

<r²> (average value of r²) Å²

<r²>	95.439
(<r²>)^1/2	9.769

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

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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