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 B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.286949
Energy at 298.15K
HF Energy	-194.010461
Nuclear repulsion energy	130.684696

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3690	31.31
2	A'	3122	2994	30.45
3	A'	3058	2933	31.47
4	A'	3049	2924	23.37
5	A'	3003	2880	53.44
6	A'	1540	1477	4.53
7	A'	1523	1460	4.01
8	A'	1509	1448	0.98
9	A'	1461	1401	4.14
10	A'	1425	1367	1.25
11	A'	1359	1304	4.95
12	A'	1263	1211	41.91
13	A'	1101	1056	2.13
14	A'	1071	1027	71.66
15	A'	1043	1000	43.18
16	A'	897	861	3.86
17	A'	460	441	10.62
18	A'	273	262	3.92
19	A"	3114	2987	61.70
20	A"	3089	2963	2.87
21	A"	3030	2906	34.45
22	A"	1518	1456	6.84
23	A"	1335	1280	0.11
24	A"	1280	1228	0.01
25	A"	1195	1146	0.79
26	A"	910	872	1.51
27	A"	767	736	0.83
28	A"	255	245	102.79
29	A"	226	217	4.34
30	A"	121	116	7.37

Unscaled Zero Point Vibrational Energy (zpe) 23921.2 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 22942.8 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.89475	0.12733	0.11882

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	1.228	0.000
C2	0.000	0.741	0.000
C3	0.093	-0.769	0.000
O4	1.472	-1.133	0.000
H5	-1.489	2.315	0.000
H6	-1.981	0.875	0.880
H7	-1.981	0.875	-0.880
H8	0.528	1.120	0.875
H9	0.528	1.120	-0.875
H10	-0.410	-1.173	0.884
H11	-0.410	-1.173	-0.884
H12	1.542	-2.090	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5235	2.5200	3.7513	1.0880	1.0899	1.0899	2.1600	2.1600	2.7595	2.7595	4.4636
C2	1.5235		1.5131	2.3826	2.1668	2.1714	2.1714	1.0902	1.0902	2.1476	2.1476	3.2238
C3	2.5200	1.5131		1.4257	3.4664	2.7888	2.7888	2.1269	2.1269	1.0945	1.0945	1.9606
O4	3.7513	2.3826	1.4257		4.5447	4.0893	4.0893	2.5943	2.5943	2.0793	2.0793	0.9598
H5	1.0880	2.1668	3.4664	4.5447		1.7581	1.7581	2.5028	2.5028	3.7566	3.7566	5.3472
H6	1.0899	2.1714	2.7888	4.0893	1.7581		1.7603	2.5206	3.0716	2.5806	3.1262	4.6876
H7	1.0899	2.1714	2.7888	4.0893	1.7581	1.7603		3.0716	2.5206	3.1262	2.5806	4.6876
H8	2.1600	1.0902	2.1269	2.5943	2.5028	2.5206	3.0716		1.7507	2.4768	3.0383	3.4781
H9	2.1600	1.0902	2.1269	2.5943	2.5028	3.0716	2.5206	1.7507		3.0383	2.4768	3.4781
H10	2.7595	2.1476	1.0945	2.0793	3.7566	2.5806	3.1262	2.4768	3.0383		1.7690	2.3309
H11	2.7595	2.1476	1.0945	2.0793	3.7566	3.1262	2.5806	3.0383	2.4768	1.7690		2.3309
H12	4.4636	3.2238	1.9606	0.9598	5.3472	4.6876	4.6876	3.4781	3.4781	2.3309	2.3309

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	112.174	C1	C2	H8	110.359
C1	C2	H9	110.359	C2	C1	H5	111.037
C2	C1	H6	111.295	C2	C1	H7	111.295
C2	C3	O4	108.305	C2	C3	H10	109.855
C2	C3	H11	109.855	C3	C2	H8	108.477
C3	C2	H9	108.477	C3	O4	H12	108.985
O4	C3	H10	110.499	O4	C3	H11	110.499
H5	C1	H6	107.659	H5	C1	H7	107.659
H6	C1	H7	107.717	H8	C2	H9	106.820
H10	C3	H11	107.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.811
2	C	-0.282
3	C	-0.166
4	O	-0.506
5	H	0.227
6	H	0.239
7	H	0.239
8	H	0.231
9	H	0.231
10	H	0.240
11	H	0.240
12	H	0.117

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

	x	y	z	Total
	-1.232	-0.855	0.000	1.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.256	-0.784	0.011
y	-0.784	-22.462	-0.005
z	0.011	-0.005	-27.006

Traceless
	x	y	z
x	-5.522	-0.784	0.011
y	-0.784	6.168	-0.005
z	0.011	-0.005	-0.647

Polar
3z²-r²	-1.293
x²-y²	-7.793
xy	-0.784
xz	0.011
yz	-0.005

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

	x	y	z
x	7.144	-0.640	-0.001
y	-0.640	7.058	-0.000
z	-0.001	-0.000	6.015

<r²> (average value of r²) Å²

<r²>	107.136
(<r²>)^1/2	10.351

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.286981
Energy at 298.15K
HF Energy	-194.010287
Nuclear repulsion energy	132.872662

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

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	3849	3692	33.26	110.56	0.21	0.34
2	A	3136	3008	22.25	33.65	0.74	0.85
3	A	3113	2986	44.33	57.54	0.52	0.68
4	A	3083	2957	21.64	74.99	0.69	0.82
5	A	3053	2929	56.52	158.93	0.06	0.11
6	A	3051	2927	29.33	154.06	0.03	0.06
7	A	3037	2912	17.34	92.87	0.61	0.76
8	A	3006	2883	56.57	127.49	0.08	0.15
9	A	1535	1472	2.61	3.25	0.72	0.84
10	A	1524	1462	6.91	2.10	0.74	0.85
11	A	1512	1450	7.00	6.05	0.75	0.86
12	A	1493	1432	2.53	6.74	0.74	0.85
13	A	1456	1396	5.36	0.72	0.22	0.36
14	A	1422	1364	2.78	0.16	0.67	0.81
15	A	1392	1335	1.27	0.78	0.72	0.84
16	A	1334	1279	14.05	4.62	0.71	0.83
17	A	1282	1229	0.24	2.71	0.72	0.84
18	A	1251	1200	35.80	1.76	0.28	0.43
19	A	1170	1122	4.92	1.48	0.10	0.18
20	A	1121	1075	8.60	3.64	0.49	0.66
21	A	1075	1031	42.69	2.75	0.61	0.76
22	A	986	946	53.46	3.54	0.67	0.81
23	A	934	895	2.29	0.38	0.71	0.83
24	A	873	838	1.12	12.25	0.08	0.15
25	A	776	744	1.00	0.38	0.26	0.42
26	A	478	458	8.10	0.25	0.50	0.66
27	A	326	313	5.42	0.35	0.28	0.44
28	A	241	231	97.50	1.53	0.72	0.84
29	A	221	212	5.00	0.08	0.48	0.64
30	A	137	132	10.30	0.13	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23933.1 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 22954.3 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.48353	0.17085	0.14458

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.538	-0.515	0.128
C2	-0.633	0.637	-0.292
C3	0.760	0.546	0.295
O4	1.386	-0.632	-0.216
H5	-2.528	-0.415	-0.313
H6	-1.657	-0.540	1.212
H7	-1.121	-1.468	-0.185
H8	-0.546	0.667	-1.379
H9	-1.067	1.589	0.018
H10	0.701	0.501	1.387
H11	1.339	1.432	0.021
H12	2.258	-0.715	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5237	2.5362	2.9469	1.0886	1.0904	1.0871	2.1571	2.1586	2.7625	3.4751	3.8018
C2	1.5237		1.5141	2.3859	2.1674	2.1669	2.1634	1.0909	1.0914	2.1492	2.1490	3.2257
C3	2.5362	1.5141		1.4284	3.4789	2.8036	2.7970	2.1265	2.1214	1.0946	1.0931	1.9619
O4	2.9469	2.3859	1.4284		3.9217	3.3629	2.6431	2.6027	3.3172	2.0786	2.0773	0.9596
H5	1.0886	2.1674	3.4789	3.9217		1.7608	1.7626	2.4971	2.5021	3.7630	4.2982	4.8206
H6	1.0904	2.1669	2.8036	3.3629	1.7608		1.7611	3.0667	2.5110	2.5840	3.7789	4.0535
H7	1.0871	2.1634	2.7970	2.6431	1.7626	1.7611		2.5130	3.0644	3.1097	3.8080	3.4806
H8	2.1571	1.0909	2.1265	2.6027	2.4971	3.0667	2.5130		1.7532	3.0390	2.4693	3.4919
H9	2.1586	1.0914	2.1214	3.3172	2.5021	2.5110	3.0644	1.7532		2.4868	2.4108	4.0482
H10	2.7625	2.1492	1.0946	2.0786	3.7630	2.5840	3.1097	3.0390	2.4868		1.7715	2.3165
H11	3.4751	2.1490	1.0931	2.0773	4.2982	3.7789	3.8080	2.4693	2.4108	1.7715		2.3402
H12	3.8018	3.2257	1.9619	0.9596	4.8206	4.0535	3.4806	3.4919	4.0482	2.3165	2.3402

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	113.206	C1	C2	H8	110.083
C1	C2	H9	110.163	C2	C1	H5	111.038
C2	C1	H6	110.887	C2	C1	H7	110.801
C2	C3	O4	108.323	C2	C3	H10	109.905
C2	C3	H11	109.977	C3	C2	H8	108.340
C3	C2	H9	107.917	C3	O4	H12	108.896
O4	C3	H10	110.250	O4	C3	H11	110.238
H5	C1	H6	107.814	H5	C1	H7	108.216
H6	C1	H7	107.957	H8	C2	H9	106.907
H10	C3	H11	108.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.825
2	C	-0.302
3	C	-0.152
4	O	-0.475
5	H	0.231
6	H	0.229
7	H	0.281
8	H	0.219
9	H	0.213
10	H	0.237
11	H	0.237
12	H	0.108

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

	x	y	z	Total
	0.591	0.999	0.970	1.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.523	-0.090	2.004
y	-0.090	-27.688	-0.547
z	2.004	-0.547	-27.248

Traceless
	x	y	z
x	3.945	-0.090	2.004
y	-0.090	-2.303	-0.547
z	2.004	-0.547	-1.642

Polar
3z²-r²	-3.284
x²-y²	4.165
xy	-0.090
xz	2.004
yz	-0.547

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

	x	y	z
x	7.307	0.074	0.066
y	0.074	6.625	-0.007
z	0.066	-0.007	6.204

<r²> (average value of r²) Å²

<r²>	95.352
(<r²>)^1/2	9.765

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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