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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-194.311777
Energy at 298.15K	-194.320698
HF Energy	-194.311777
Nuclear repulsion energy	130.433725

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3933	3747	34.30
2	A'	3148	2999	33.82
3	A'	3078	2932	28.41
4	A'	3057	2913	34.65
5	A'	3005	2863	66.13
6	A'	1541	1468	5.04
7	A'	1520	1448	6.63
8	A'	1508	1437	1.58
9	A'	1467	1397	5.74
10	A'	1424	1357	2.46
11	A'	1353	1288	7.86
12	A'	1266	1206	54.92
13	A'	1116	1063	36.62
14	A'	1088	1036	70.10
15	A'	1058	1008	8.25
16	A'	897	854	6.08
17	A'	465	443	11.66
18	A'	279	265	4.72
19	A"	3139	2990	71.75
20	A"	3117	2969	0.04
21	A"	3043	2899	50.82
22	A"	1506	1435	9.72
23	A"	1329	1266	0.32
24	A"	1278	1218	0.08
25	A"	1196	1139	1.14
26	A"	910	867	2.50
27	A"	776	739	0.72
28	A"	269	257	135.47
29	A"	220	210	3.51
30	A"	127	121	7.37

Unscaled Zero Point Vibrational Energy (zpe) 24056.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 22916.4 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 wB97X-D/cc-pVDZ

A	B	C
0.88897	0.12698	0.11850

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	1.227	0.000
C2	0.000	0.743	0.000
C3	0.098	-0.773	0.000
O4	1.472	-1.131	0.000
H5	-1.494	2.320	0.000
H6	-1.987	0.872	0.885
H7	-1.987	0.872	-0.885
H8	0.529	1.125	0.880
H9	0.529	1.125	-0.880
H10	-0.408	-1.179	0.889
H11	-0.408	-1.179	-0.889
H12	1.548	-2.089	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5268	2.5279	3.7532	1.0934	1.0956	1.0956	2.1664	2.1664	2.7679	2.7679	4.4686
C2	1.5268		1.5185	2.3827	2.1725	2.1787	2.1787	1.0955	1.0955	2.1562	2.1562	3.2266
C3	2.5279	1.5185		1.4198	3.4783	2.7988	2.7988	2.1354	2.1354	1.1009	1.1009	1.9577
O4	3.7532	2.3827	1.4198		4.5503	4.0934	4.0934	2.5983	2.5983	2.0803	2.0803	0.9606
H5	1.0934	2.1725	3.4783	4.5503		1.7673	1.7673	2.5092	2.5092	3.7697	3.7697	5.3559
H6	1.0956	2.1787	2.7988	4.0934	1.7673		1.7701	2.5285	3.0836	2.5877	3.1375	4.6943
H7	1.0956	2.1787	2.7988	4.0934	1.7673	1.7701		3.0836	2.5285	3.1375	2.5877	4.6943
H8	2.1664	1.0955	2.1354	2.5983	2.5092	2.5285	3.0836		1.7599	2.4869	3.0520	3.4838
H9	2.1664	1.0955	2.1354	2.5983	2.5092	3.0836	2.5285	1.7599		3.0520	2.4869	3.4838
H10	2.7679	2.1562	1.1009	2.0803	3.7697	2.5877	3.1375	2.4869	3.0520		1.7784	2.3330
H11	2.7679	2.1562	1.1009	2.0803	3.7697	3.1375	2.5877	3.0520	2.4869	1.7784		2.3330
H12	4.4686	3.2266	1.9577	0.9606	5.3559	4.6943	4.6943	3.4838	3.4838	2.3330	2.3330

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	112.216	C1	C2	H8	110.322
C1	C2	H9	110.322	C2	C1	H5	110.938
C2	C1	H6	111.304	C2	C1	H7	111.304
C2	C3	O4	108.319	C2	C3	H10	109.783
C2	C3	H11	109.783	C3	C2	H8	108.469
C3	C2	H9	108.469	C3	O4	H12	109.128
O4	C3	H10	110.600	O4	C3	H11	110.600
H5	C1	H6	107.678	H5	C1	H7	107.678
H6	C1	H7	107.767	H8	C2	H9	106.870
H10	C3	H11	107.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.525
2	C	-0.198
3	C	-0.138
4	O	-0.547
5	H	0.163
6	H	0.153
7	H	0.153
8	H	0.165
9	H	0.165
10	H	0.127
11	H	0.127
12	H	0.352

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

	x	y	z	Total
	-1.353	-1.004	0.000	1.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.202	-1.008	0.000
y	-1.008	-21.620	0.000
z	0.000	0.000	-26.821

Traceless
	x	y	z
x	-5.982	-1.008	0.000
y	-1.008	6.891	0.000
z	0.000	0.000	-0.909

Polar
3z²-r²	-1.819
x²-y²	-8.582
xy	-1.008
xz	0.000
yz	0.000

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

	x	y	z
x	6.378	-0.442	0.000
y	-0.442	6.273	0.000
z	0.000	0.000	5.528

<r²> (average value of r²) Å²

<r²>	107.223
(<r²>)^1/2	10.355

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-194.301217
Energy at 298.15K
HF Energy	-194.301217
Nuclear repulsion energy	132.743180

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 wB97X-D/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	3894	3709	35.98	102.39	0.30	0.46
2	A	3158	3008	20.09	49.32	0.75	0.86
3	A	3133	2984	42.22	59.05	0.60	0.75
4	A	3101	2954	21.05	101.16	0.73	0.84
5	A	3057	2912	33.54	170.06	0.05	0.09
6	A	3050	2905	41.96	77.02	0.05	0.10
7	A	3015	2872	60.01	98.90	0.74	0.85
8	A	2975	2834	69.75	117.66	0.11	0.20
9	A	1508	1437	3.20	6.15	0.69	0.82
10	A	1492	1422	8.98	6.42	0.73	0.85
11	A	1474	1404	7.46	17.61	0.74	0.85
12	A	1464	1395	3.87	13.22	0.69	0.82
13	A	1460	1391	0.96	2.99	0.58	0.73
14	A	1409	1342	4.63	2.14	0.73	0.84
15	A	1370	1305	0.97	1.24	0.75	0.86
16	A	1329	1266	29.66	11.38	0.74	0.85
17	A	1275	1215	6.53	8.86	0.73	0.84
18	A	1259	1199	32.94	2.67	0.56	0.72
19	A	1163	1108	11.63	0.67	0.26	0.41
20	A	1149	1095	21.20	3.67	0.59	0.74
21	A	1089	1038	29.98	2.99	0.71	0.83
22	A	1009	961	37.00	4.08	0.75	0.86
23	A	932	887	2.31	0.37	0.58	0.73
24	A	886	844	2.28	10.02	0.16	0.28
25	A	781	744	0.60	0.47	0.55	0.71
26	A	485	462	7.55	0.25	0.47	0.64
27	A	334	318	7.69	0.26	0.51	0.67
28	A	261	248	104.81	3.89	0.74	0.85
29	A	229	218	2.00	0.09	0.66	0.79
30	A	150	143	6.32	0.13	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23944.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 22809.3 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 wB97X-D/cc-pVDZ

A	B	C
0.47843	0.17231	0.14523

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.516	0.128
C2	-0.632	0.646	-0.285
C3	0.771	0.541	0.289
O4	1.370	-0.635	-0.222
H5	-2.526	-0.436	-0.336
H6	-1.670	-0.540	1.222
H7	-1.083	-1.473	-0.175
H8	-0.553	0.688	-1.384
H9	-1.069	1.605	0.040
H10	0.715	0.513	1.397
H11	1.355	1.440	0.010
H12	2.225	-0.744	0.207

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5259	2.5389	2.9255	1.1002	1.1025	1.0993	2.1665	2.1726	2.7778	3.4890	3.7640
C2	1.5259		1.5197	2.3778	2.1817	2.1796	2.1684	1.1030	1.1030	2.1584	2.1604	3.2148
C3	2.5389	1.5197		1.4149	3.4954	2.8280	2.7761	2.1381	2.1404	1.1095	1.1079	1.9418
O4	2.9255	2.3778	1.4149		3.9033	3.3670	2.5927	2.6072	3.3222	2.0897	2.0882	0.9620
H5	1.1002	2.1817	3.4954	3.9033		1.7801	1.7843	2.5015	2.5359	3.7957	4.3248	4.7916
H6	1.1025	2.1796	2.8280	3.3670	1.7801		1.7791	3.0894	2.5215	2.6131	3.8129	4.0298
H7	1.0993	2.1684	2.7761	2.5927	1.7843	1.7791		2.5320	3.0852	3.1058	3.8029	3.4081
H8	2.1665	1.1030	2.1381	2.6072	2.5015	3.0894	2.5320		1.7706	3.0606	2.4795	3.5062
H9	2.1726	1.1030	2.1404	3.3222	2.5359	2.5215	3.0852	1.7706		2.4931	2.4298	4.0491
H10	2.7778	2.1584	1.1095	2.0897	3.7957	2.6131	3.1058	3.0606	2.4931		1.7862	2.2969
H11	3.4890	2.1604	1.1079	2.0882	4.3248	3.8129	3.8029	2.4795	2.4298	1.7862		2.3596
H12	3.7640	3.2148	1.9418	0.9620	4.7916	4.0298	3.4081	3.5062	4.0491	2.2969	2.3596

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	112.947	C1	C2	H8	109.956
C1	C2	H9	110.435	C2	C1	H5	111.328
C2	C1	H6	111.016	C2	C1	H7	110.324
C2	C3	O4	108.191	C2	C3	H10	109.366
C2	C3	H11	109.614	C3	C2	H8	108.175
C3	C2	H9	108.347	C3	O4	H12	108.042
O4	C3	H10	111.174	O4	C3	H11	111.151
H5	C1	H6	107.825	H5	C1	H7	108.426
H6	C1	H7	107.797	H8	C2	H9	106.762
H10	C3	H11	107.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.101
3	C	0.094
4	O	-0.282
5	H	0.035
6	H	0.031
7	H	0.053
8	H	0.040
9	H	0.026
10	H	0.015
11	H	0.019
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
	0.780	0.767	0.972	1.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.662	-0.377	1.962
y	-0.377	-26.767	-0.578
z	1.962	-0.578	-26.508

Traceless
	x	y	z
x	3.976	-0.377	1.962
y	-0.377	-2.182	-0.578
z	1.962	-0.578	-1.793

Polar
3z²-r²	-3.587
x²-y²	4.106
xy	-0.377
xz	1.962
yz	-0.578

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

	x	y	z
x	6.241	0.067	0.152
y	0.067	5.575	-0.009
z	0.152	-0.009	5.288

<r²> (average value of r²) Å²

<r²>	94.656
(<r²>)^1/2	9.729

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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