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	-193.188992
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	3275	8.92
2	A'	3035	3019	35.27
3	A'	2989	2972	22.37
4	A'	2969	2953	23.41
5	A'	2879	2863	57.96
6	A'	1554	1545	4.12
7	A'	1536	1527	4.45
8	A'	1523	1515	2.17
9	A'	1437	1429	5.42
10	A'	1416	1408	2.38
11	A'	1336	1329	2.81
12	A'	1246	1240	45.04
13	A'	1083	1077	5.97
14	A'	992	987	6.00
15	A'	954	949	57.86
16	A'	861	856	10.12
17	A'	433	430	10.31
18	A'	262	261	5.32
19	A"	3039	3023	68.36
20	A"	3010	2994	0.56
21	A"	2898	2882	75.80
22	A"	1534	1525	7.86
23	A"	1321	1314	0.72
24	A"	1253	1246	0.08
25	A"	1151	1145	0.06
26	A"	916	911	3.30
27	A"	781	777	1.74
28	A"	286	284	118.40
29	A"	232	231	3.21
30	A"	122	121	4.59

Unscaled Zero Point Vibrational Energy (zpe) 23169.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 23042.5 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 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	3286	6.49	155.98	0.32	0.48
2	A	3070	3053	19.07	25.38	0.71	0.83
3	A	3034	3017	54.15	49.35	0.55	0.71
4	A	3012	2995	15.33	84.86	0.67	0.80
5	A	2979	2963	30.21	102.64	0.10	0.18
6	A	2973	2957	27.85	85.56	0.08	0.14
7	A	2910	2894	76.23	83.70	0.75	0.85
8	A	2888	2872	62.21	94.04	0.14	0.25
9	A	1547	1538	8.67	2.96	0.70	0.82
10	A	1546	1537	0.56	19.51	0.72	0.83
11	A	1524	1516	9.39	31.00	0.75	0.86
12	A	1503	1495	3.49	18.05	0.74	0.85
13	A	1431	1423	8.16	1.92	0.75	0.86
14	A	1400	1392	5.18	3.88	0.73	0.84
15	A	1372	1364	0.99	7.06	0.75	0.86
16	A	1324	1316	11.93	17.43	0.74	0.85
17	A	1249	1242	14.58	7.77	0.74	0.85
18	A	1230	1223	16.33	20.53	0.71	0.83
19	A	1127	1121	3.39	5.74	0.67	0.80
20	A	1096	1090	4.89	2.31	0.55	0.71
21	A	1003	998	14.38	2.76	0.72	0.84
22	A	938	933	32.00	0.43	0.41	0.59
23	A	915	910	34.24	4.28	0.69	0.82
24	A	835	830	3.00	9.92	0.19	0.32
25	A	768	764	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 0.9945) Zero Point Vibrational Energy (zpe) 23087.9 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)