CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.316990
Energy at 298.15K
HF Energy	-194.316990
Nuclear repulsion energy	129.924884

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 B97D3/daug-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'	3753	3753	19.12	139.19	0.22	0.36
2	A'	3049	3049	37.45	81.84	0.55	0.71
3	A'	2983	2983	42.38	64.43	0.13	0.23
4	A'	2975	2975	24.82	245.81	0.00	0.01
5	A'	2911	2911	66.67	142.25	0.04	0.08
6	A'	1492	1492	4.30	2.34	0.72	0.83
7	A'	1478	1478	3.05	0.45	0.60	0.75
8	A'	1465	1465	1.11	11.93	0.75	0.86
9	A'	1417	1417	4.07	0.54	0.75	0.86
10	A'	1383	1383	0.97	0.04	0.66	0.79
11	A'	1321	1321	4.59	0.16	0.56	0.72
12	A'	1234	1234	37.78	2.01	0.59	0.75
13	A'	1070	1070	2.06	8.72	0.20	0.34
14	A'	1027	1027	40.72	5.11	0.61	0.76
15	A'	998	998	76.91	0.32	0.44	0.61
16	A'	871	871	4.02	7.64	0.17	0.29
17	A'	448	448	10.72	2.52	0.21	0.35
18	A'	272	272	3.66	0.07	0.13	0.23
19	A"	3041	3041	73.56	8.24	0.75	0.86
20	A"	3014	3014	4.04	95.61	0.75	0.86
21	A"	2937	2937	45.99	101.27	0.75	0.86
22	A"	1473	1473	6.47	4.27	0.75	0.86
23	A"	1297	1297	0.15	6.38	0.75	0.86
24	A"	1242	1242	0.01	0.73	0.75	0.86
25	A"	1157	1157	0.62	0.42	0.75	0.86
26	A"	888	888	1.46	0.10	0.75	0.86
27	A"	752	752	1.00	0.10	0.75	0.86
28	A"	244	244	93.62	1.45	0.75	0.86
29	A"	225	225	7.13	0.09	0.75	0.86
30	A"	120	120	6.67	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23266.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23266.8 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 B97D3/daug-cc-pVTZ

A	B	C
0.88523	0.12579	0.11740

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	1.234	0.000
C2	0.000	0.747	0.000
C3	0.095	-0.771	0.000
O4	1.481	-1.144	0.000
H5	-1.498	2.327	0.000
H6	-1.991	0.878	0.885
H7	-1.991	0.878	-0.885
H8	0.530	1.131	0.880
H9	0.530	1.131	-0.880
H10	-0.414	-1.176	0.890
H11	-0.414	-1.176	-0.890
H12	1.535	-2.107	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5303	2.5315	3.7751	1.0941	1.0960	1.0960	2.1696	2.1696	2.7704	2.7704	4.4808
C2	1.5303		1.5209	2.4020	2.1776	2.1823	2.1823	1.0964	1.0964	2.1591	2.1591	3.2404
C3	2.5315	1.5209		1.4359	3.4837	2.8016	2.8016	2.1400	2.1400	1.1021	1.1021	1.9646
O4	3.7751	2.4020	1.4359		4.5745	4.1138	4.1138	2.6179	2.6179	2.0942	2.0942	0.9642
H5	1.0941	2.1776	3.4837	4.5745		1.7682	1.7682	2.5137	2.5137	3.7737	3.7737	5.3723
H6	1.0960	2.1823	2.8016	4.1138	1.7682		1.7695	2.5331	3.0871	2.5891	3.1387	4.7033
H7	1.0960	2.1823	2.8016	4.1138	1.7682	1.7695		3.0871	2.5331	3.1387	2.5891	4.7033
H8	2.1696	1.0964	2.1400	2.6179	2.5137	2.5331	3.0871		1.7596	2.4927	3.0568	3.5022
H9	2.1696	1.0964	2.1400	2.6179	2.5137	3.0871	2.5331	1.7596		3.0568	2.4927	3.5022
H10	2.7704	2.1591	1.1021	2.0942	3.7737	2.5891	3.1387	2.4927	3.0568		1.7793	2.3363
H11	2.7704	2.1591	1.1021	2.0942	3.7737	3.1387	2.5891	3.0568	2.4927	1.7793		2.3363
H12	4.4808	3.2404	1.9646	0.9642	5.3723	4.7033	4.7033	3.5022	3.5022	2.3363	2.3363

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	112.132	C1	C2	H8	110.285
C1	C2	H9	110.285	C2	C1	H5	111.052
C2	C1	H6	111.311	C2	C1	H7	111.311
C2	C3	O4	108.624	C2	C3	H10	109.771
C2	C3	H11	109.771	C3	C2	H8	108.618
C3	C2	H9	108.618	C3	O4	H12	108.272
O4	C3	H10	110.513	O4	C3	H11	110.513
H5	C1	H6	107.668	H5	C1	H7	107.668
H6	C1	H7	107.651	H8	C2	H9	106.732
H10	C3	H11	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.469
2	C	-0.042
3	C	-0.431
4	O	-0.861
5	H	0.281
6	H	0.233
7	H	0.233
8	H	0.150
9	H	0.150
10	H	0.367
11	H	0.367
12	H	0.023

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

	x	y	z	Total
	-1.177	-0.810	0.000	1.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.530	-0.685	0.000
y	-0.685	7.441	0.000
z	0.000	0.000	6.317

<r²> (average value of r²) Å²

<r²>	108.145
(<r²>)^1/2	10.399

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.316946
Energy at 298.15K
HF Energy	-194.316946
Nuclear repulsion energy	131.992140

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 B97D3/daug-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	3756	3756	21.02	122.86	0.22	0.36
2	A	3064	3064	29.25	37.09	0.74	0.85
3	A	3041	3041	53.02	64.36	0.53	0.69
4	A	3008	3008	24.66	87.57	0.69	0.81
5	A	2978	2978	35.79	155.58	0.03	0.07
6	A	2976	2976	47.45	183.00	0.04	0.08
7	A	2943	2943	44.70	103.02	0.75	0.86
8	A	2913	2913	71.17	147.21	0.08	0.14
9	A	1486	1486	2.88	3.12	0.66	0.79
10	A	1480	1480	5.75	2.53	0.72	0.84
11	A	1467	1467	6.91	6.91	0.74	0.85
12	A	1448	1448	2.39	7.15	0.75	0.86
13	A	1412	1412	5.80	0.48	0.42	0.59
14	A	1379	1379	1.94	0.19	0.40	0.57
15	A	1351	1351	2.15	0.76	0.73	0.85
16	A	1299	1299	14.60	4.55	0.74	0.85
17	A	1242	1242	0.14	3.09	0.73	0.84
18	A	1222	1222	30.85	2.75	0.20	0.34
19	A	1133	1133	3.23	1.60	0.15	0.26
20	A	1086	1086	4.73	3.11	0.56	0.72
21	A	1035	1035	38.86	2.55	0.66	0.79
22	A	951	951	64.52	3.13	0.71	0.83
23	A	908	908	3.47	0.54	0.72	0.84
24	A	843	843	1.16	11.45	0.09	0.16
25	A	757	757	1.28	0.43	0.29	0.44
26	A	468	468	7.94	0.29	0.45	0.62
27	A	322	322	4.95	0.44	0.31	0.47
28	A	233	233	95.60	1.81	0.73	0.84
29	A	219	219	1.91	0.09	0.41	0.58
30	A	137	137	8.85	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23279.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23279.0 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 B97D3/daug-cc-pVTZ

A	B	C
0.48195	0.16717	0.14213

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.556	-0.515	0.129
C2	-0.637	0.634	-0.295
C3	0.762	0.545	0.297
O4	1.408	-0.632	-0.218
H5	-2.552	-0.404	-0.311
H6	-1.672	-0.540	1.219
H7	-1.148	-1.478	-0.188
H8	-0.550	0.662	-1.389
H9	-1.068	1.595	0.012
H10	0.699	0.495	1.397
H11	1.339	1.444	0.031
H12	2.277	-0.703	0.191

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5305	2.5539	2.9860	1.0948	1.0965	1.0931	2.1681	2.1681	2.7765	3.4963	3.8383
C2	1.5305		1.5220	2.4058	2.1782	2.1777	2.1753	1.0971	1.0976	2.1603	2.1604	3.2430
C3	2.5539	1.5220		1.4376	3.5006	2.8196	2.8241	2.1393	2.1295	1.1023	1.1010	1.9657
O4	2.9860	2.4058	1.4376		3.9673	3.3996	2.6924	2.6221	3.3379	2.0928	2.0917	0.9640
H5	1.0948	2.1782	3.5006	3.9673		1.7707	1.7718	2.5116	2.5105	3.7807	4.3211	4.8647
H6	1.0965	2.1777	2.8196	3.3996	1.7707		1.7699	3.0831	2.5257	2.5928	3.7964	4.0840
H7	1.0931	2.1753	2.8241	2.6924	1.7718	1.7699		2.5263	3.0805	3.1326	3.8433	3.5326
H8	2.1681	1.0971	2.1393	2.6221	2.5116	3.0831	2.5263		1.7610	3.0569	2.4884	3.5145
H9	2.1681	1.0976	2.1295	3.3379	2.5105	2.5257	3.0805	1.7610		2.5000	2.4121	4.0628
H10	2.7765	2.1603	1.1023	2.0928	3.7807	2.5928	3.1326	3.0569	2.5000		1.7821	2.3194
H11	3.4963	2.1604	1.1010	2.0917	4.3211	3.7964	3.8433	2.4884	2.4121	1.7821		2.3483
H12	3.8383	3.2430	1.9657	0.9640	4.8647	4.0840	3.5326	3.5145	4.0628	2.3194	2.3483

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	113.578	C1	C2	H8	110.112
C1	C2	H9	110.081	C2	C1	H5	111.052
C2	C1	H6	110.902	C2	C1	H7	110.920
C2	C3	O4	108.719	C2	C3	H10	109.772
C2	C3	H11	109.861	C3	C2	H8	108.440
C3	C2	H9	107.653	C3	O4	H12	108.249
O4	C3	H10	110.267	O4	C3	H11	110.259
H5	C1	H6	107.811	H5	C1	H7	108.156
H6	C1	H7	107.865	H8	C2	H9	106.716
H10	C3	H11	107.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.040
2	C	0.113
3	C	-0.119
4	O	-0.730
5	H	0.119
6	H	0.319
7	H	0.192
8	H	0.263
9	H	0.275
10	H	0.449
11	H	0.203
12	H	-0.045

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

	x	y	z	Total
	0.548	0.946	0.938	1.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.508	-0.105	2.030
y	-0.105	-27.585	-0.551
z	2.030	-0.551	-27.169

Traceless
	x	y	z
x	3.869	-0.105	2.030
y	-0.105	-2.246	-0.551
z	2.030	-0.551	-1.623

Polar
3z²-r²	-3.246
x²-y²	4.077
xy	-0.105
xz	2.030
yz	-0.551

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

	x	y	z
x	7.709	0.097	0.073
y	0.097	6.962	-0.012
z	0.073	-0.012	6.529

<r²> (average value of r²) Å²

<r²>	96.610
(<r²>)^1/2	9.829

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

using model chemistry: B97D3/daug-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: B97D3/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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