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 B1B95/3-21G*

	hartrees
Energy at 0K	-193.175867
Energy at 298.15K	-193.184813
Nuclear repulsion energy	129.812839

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3371	0.20
2	A'	3145	3003	26.48
3	A'	3093	2954	17.87
4	A'	3063	2925	20.83
5	A'	2991	2856	49.83
6	A'	1587	1515	4.15
7	A'	1564	1494	6.85
8	A'	1552	1482	2.97
9	A'	1475	1408	5.13
10	A'	1452	1386	6.26
11	A'	1369	1308	5.67
12	A'	1276	1218	47.57
13	A'	1118	1067	5.71
14	A'	1051	1003	21.92
15	A'	1028	981	54.90
16	A'	899	859	10.94
17	A'	449	428	11.82
18	A'	264	252	6.45
19	A"	3150	3008	50.14
20	A"	3120	2979	2.45
21	A"	3021	2884	65.04
22	A"	1563	1493	11.35
23	A"	1355	1294	1.05
24	A"	1288	1230	0.00
25	A"	1189	1136	0.20
26	A"	937	895	4.02
27	A"	797	762	2.25
28	A"	298	285	141.82
29	A"	239	228	2.96
30	A"	129	123	5.70

Unscaled Zero Point Vibrational Energy (zpe) 23994.9 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 22912.7 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 B1B95/3-21G*

A	B	C
0.86773	0.12708	0.11823

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	1.220	0.000
C2	0.000	0.739	0.000
C3	0.081	-0.782	0.000
O4	1.495	-1.108	0.000
H5	-1.510	2.312	0.000
H6	-1.984	0.854	0.887
H7	-1.984	0.854	-0.887
H8	0.532	1.106	0.882
H9	0.532	1.106	-0.882
H10	-0.439	-1.171	0.889
H11	-0.439	-1.171	-0.889
H12	1.584	-2.094	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5332	2.5233	3.7585	1.0932	1.0950	1.0950	2.1778	2.1778	2.7458	2.7458	4.4971
C2	1.5332		1.5228	2.3761	2.1803	2.1764	2.1764	1.0938	1.0938	2.1518	2.1518	3.2459
C3	2.5233	1.5228		1.4516	3.4784	2.7795	2.7795	2.1320	2.1320	1.1008	1.1008	1.9957
O4	3.7585	2.3761	1.4516		4.5524	4.0916	4.0916	2.5704	2.5704	2.1297	2.1297	0.9904
H5	1.0932	2.1803	3.4784	4.5524		1.7709	1.7709	2.5302	2.5302	3.7503	3.7503	5.3838
H6	1.0950	2.1764	2.7795	4.0916	1.7709		1.7731	2.5288	3.0862	2.5471	3.1048	4.7129
H7	1.0950	2.1764	2.7795	4.0916	1.7709	1.7731		3.0862	2.5288	3.1048	2.5471	4.7129
H8	2.1778	1.0938	2.1320	2.5704	2.5302	2.5288	3.0862		1.7650	2.4751	3.0437	3.4823
H9	2.1778	1.0938	2.1320	2.5704	2.5302	3.0862	2.5288	1.7650		3.0437	2.4751	3.4823
H10	2.7458	2.1518	1.1008	2.1297	3.7503	2.5471	3.1048	2.4751	3.0437		1.7779	2.3950
H11	2.7458	2.1518	1.1008	2.1297	3.7503	3.1048	2.5471	3.0437	2.4751	1.7779		2.3950
H12	4.4971	3.2459	1.9957	0.9904	5.3838	4.7129	4.7129	3.4823	3.4823	2.3950	2.3950

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	111.317	C1	C2	H8	110.887
C1	C2	H9	110.887	C2	C1	H5	111.119
C2	C1	H6	110.699	C2	C1	H7	110.699
C2	C3	O4	106.021	C2	C3	H10	109.145
C2	C3	H11	109.145	C3	C2	H8	108.015
C3	C2	H9	108.015	C3	O4	H12	108.130
O4	C3	H10	112.376	O4	C3	H11	112.376
H5	C1	H6	108.049	H5	C1	H7	108.049
H6	C1	H7	108.112	H8	C2	H9	107.573
H10	C3	H11	107.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.614
2	C	-0.441
3	C	-0.156
4	O	-0.566
5	H	0.213
6	H	0.203
7	H	0.203
8	H	0.225
9	H	0.225
10	H	0.182
11	H	0.182
12	H	0.344

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

	x	y	z	Total
	-1.180	-1.154	0.000	1.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.929	-1.304	0.000
y	-1.304	-21.179	0.000
z	0.000	0.000	-26.289

Traceless
	x	y	z
x	-5.195	-1.304	0.000
y	-1.304	6.430	0.000
z	0.000	0.000	-1.235

Polar
3z²-r²	-2.470
x²-y²	-7.750
xy	-1.304
xz	0.000
yz	0.000

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

	x	y	z
x	5.338	-0.582	0.000
y	-0.582	5.550	0.000
z	0.000	0.000	4.492

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-193.176527
Energy at 298.15K
HF Energy	-193.176527
Nuclear repulsion energy	133.001064

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 B1B95/3-21G*

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	3557	3397	0.59	148.64	0.32	0.48
2	A	3186	3042	12.59	25.56	0.74	0.85
3	A	3152	3010	43.24	43.83	0.59	0.75
4	A	3133	2992	9.92	88.83	0.68	0.81
5	A	3093	2953	31.16	92.42	0.10	0.18
6	A	3076	2938	23.27	90.47	0.05	0.09
7	A	3049	2912	58.33	80.55	0.75	0.86
8	A	3014	2878	52.14	89.94	0.15	0.26
9	A	1585	1514	4.74	5.70	0.67	0.80
10	A	1580	1508	7.77	17.41	0.75	0.86
11	A	1558	1488	10.39	28.64	0.75	0.86
12	A	1535	1465	5.69	16.33	0.75	0.85
13	A	1474	1407	7.31	1.53	0.61	0.76
14	A	1441	1376	11.21	3.31	0.73	0.84
15	A	1412	1349	0.05	4.95	0.75	0.86
16	A	1360	1299	13.77	16.80	0.73	0.84
17	A	1290	1232	4.46	9.96	0.75	0.86
18	A	1267	1210	28.61	14.41	0.72	0.84
19	A	1169	1116	4.97	3.98	0.64	0.78
20	A	1137	1086	2.32	2.74	0.60	0.75
21	A	1063	1015	33.11	3.00	0.65	0.79
22	A	991	946	57.69	3.66	0.62	0.77
23	A	959	916	5.53	1.81	0.74	0.85
24	A	885	845	3.75	10.64	0.18	0.31
25	A	796	760	2.14	1.11	0.47	0.64
26	A	484	462	8.40	0.43	0.55	0.71
27	A	333	318	15.22	0.64	0.72	0.84
28	A	275	262	119.64	7.83	0.74	0.85
29	A	263	251	10.95	0.53	0.75	0.85
30	A	166	159	9.48	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24140.9 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 23052.1 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 B1B95/3-21G*

A	B	C
0.45091	0.18231	0.14965

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	-0.546	0.138
C2	-0.644	0.671	-0.293
C3	0.760	0.585	0.291
O4	1.317	-0.654	-0.225
H5	-2.443	-0.567	-0.358
H6	-1.633	-0.533	1.221
H7	-0.909	-1.445	-0.118
H8	-0.553	0.689	-1.382
H9	-1.115	1.604	0.029
H10	0.695	0.579	1.389
H11	1.353	1.458	-0.014
H12	2.190	-0.810	0.211

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5322	2.5055	2.8132	1.0923	1.0945	1.0903	2.1628	2.1820	2.7417	3.4652	3.6706
C2	1.5322		1.5235	2.3680	2.1845	2.1721	2.1389	1.0935	1.0940	2.1515	2.1648	3.2372
C3	2.5055	1.5235		1.4537	3.4656	2.8008	2.6598	2.1300	2.1504	1.0991	1.0981	1.9993
O4	2.8132	2.3680	1.4537		3.7636	3.2881	2.3648	2.5772	3.3289	2.1241	2.1229	0.9882
H5	1.0923	2.1845	3.4656	3.7636		1.7742	1.7833	2.4897	2.5747	3.7698	4.3161	4.6743
H6	1.0945	2.1721	2.8008	3.2881	1.7742		1.7742	3.0717	2.5018	2.5862	3.7957	3.9643
H7	1.0903	2.1389	2.6598	2.3648	1.7833	1.7742		2.5053	3.0594	2.9898	3.6812	3.1807
H8	2.1628	1.0935	2.1300	2.5772	2.4897	3.0717	2.5053		1.7732	3.0410	2.4694	3.5089
H9	2.1820	1.0940	2.1504	3.3289	2.5747	2.5018	3.0594	1.7732		2.4853	2.4727	4.0970
H10	2.7417	2.1515	1.0991	2.1241	3.7698	2.5862	2.9898	3.0410	2.4853		1.7807	2.3558
H11	3.4652	2.1648	1.0981	2.1229	4.3161	3.7957	3.6812	2.4694	2.4727	1.7807		2.4276
H12	3.6706	3.2372	1.9993	0.9882	4.6743	3.9643	3.1807	3.5089	4.0970	2.3558	2.4276

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	110.156	C1	C2	H8	109.788
C1	C2	H9	111.280	C2	C1	H5	111.587
C2	C1	H6	110.465	C2	C1	H7	108.106
C2	C3	O4	105.356	C2	C3	H10	109.172
C2	C3	H11	110.279	C3	C2	H8	107.832
C3	C2	H9	109.384	C3	O4	H12	108.404
O4	C3	H10	111.873	O4	C3	H11	111.841
H5	C1	H6	108.455	H5	C1	H7	109.585
H6	C1	H7	108.597	H8	C2	H9	108.316
H10	C3	H11	108.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.604
2	C	-0.448
3	C	-0.165
4	O	-0.566
5	H	0.200
6	H	0.193
7	H	0.235
8	H	0.227
9	H	0.203
10	H	0.186
11	H	0.191
12	H	0.349

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

	x	y	z	Total
	0.999	0.872	1.132	1.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.300	-0.422	2.117
y	-0.422	-26.513	-0.682
z	2.117	-0.682	-26.434

Traceless
	x	y	z
x	4.173	-0.422	2.117
y	-0.422	-2.146	-0.682
z	2.117	-0.682	-2.027

Polar
3z²-r²	-4.055
x²-y²	4.213
xy	-0.422
xz	2.117
yz	-0.682

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

	x	y	z
x	5.651	-0.085	0.169
y	-0.085	4.967	0.031
z	0.169	0.031	4.636

<r²> (average value of r²) Å²

<r²>	92.480
(<r²>)^1/2	9.617

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

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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