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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-194.130625
Energy at 298.15K	-194.139567
Nuclear repulsion energy	130.670871

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3633	17.04
2	A'	3153	2998	30.40
3	A'	3078	2927	30.32
4	A'	3066	2915	24.00
5	A'	2993	2846	63.78
6	A'	1558	1481	4.70
7	A'	1536	1461	5.82
8	A'	1521	1447	0.81
9	A'	1486	1413	4.21
10	A'	1439	1369	1.35
11	A'	1367	1300	12.89
12	A'	1282	1219	60.10
13	A'	1132	1076	31.71
14	A'	1095	1041	64.34
15	A'	1072	1020	4.30
16	A'	905	861	6.38
17	A'	463	441	10.71
18	A'	274	261	4.17
19	A"	3143	2989	63.49
20	A"	3117	2964	3.73
21	A"	3023	2875	66.25
22	A"	1529	1454	8.16
23	A"	1335	1269	0.33
24	A"	1282	1219	0.09
25	A"	1201	1142	1.35
26	A"	910	866	3.38
27	A"	774	736	1.00
28	A"	289	275	127.75
29	A"	237	225	2.60
30	A"	130	123	5.31

Unscaled Zero Point Vibrational Energy (zpe) 24103.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 22922.3 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 HSEh1PBE/6-31G*

A	B	C
0.88957	0.12774	0.11915

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	1.226	0.000
C2	0.000	0.738	0.000
C3	0.100	-0.774	0.000
O4	1.469	-1.125	0.000
H5	-1.490	2.320	0.000
H6	-1.985	0.872	0.885
H7	-1.985	0.872	-0.885
H8	0.534	1.119	0.879
H9	0.534	1.119	-0.879
H10	-0.418	-1.177	0.887
H11	-0.418	-1.177	-0.887
H12	1.530	-2.088	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5229	2.5261	3.7424	1.0945	1.0966	1.0966	2.1661	2.1661	2.7595	2.7595	4.4518
C2	1.5229		1.5155	2.3725	2.1734	2.1771	2.1771	1.0968	1.0968	2.1519	2.1519	3.2134
C3	2.5261	1.5155		1.4135	3.4788	2.7994	2.7994	2.1318	2.1318	1.1035	1.1035	1.9417
O4	3.7424	2.3725	1.4135		4.5415	4.0863	4.0863	2.5846	2.5846	2.0859	2.0859	0.9651
H5	1.0945	2.1734	3.4788	4.5415		1.7676	1.7676	2.5129	2.5129	3.7640	3.7640	5.3432
H6	1.0966	2.1771	2.7994	4.0863	1.7676		1.7692	2.5311	3.0850	2.5794	3.1293	4.6789
H7	1.0966	2.1771	2.7994	4.0863	1.7676	1.7692		3.0850	2.5311	3.1293	2.5794	4.6789
H8	2.1661	1.0968	2.1318	2.5846	2.5129	2.5311	3.0850		1.7580	2.4857	3.0493	3.4708
H9	2.1661	1.0968	2.1318	2.5846	2.5129	3.0850	2.5311	1.7580		3.0493	2.4857	3.4708
H10	2.7595	2.1519	1.1035	2.0859	3.7640	2.5794	3.1293	2.4857	3.0493		1.7744	2.3257
H11	2.7595	2.1519	1.1035	2.0859	3.7640	3.1293	2.5794	3.0493	2.4857	1.7744		2.3257
H12	4.4518	3.2134	1.9417	0.9651	5.3432	4.6789	4.6789	3.4708	3.4708	2.3257	2.3257

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	112.479	C1	C2	H8	110.493
C1	C2	H9	110.493	C2	C1	H5	111.212
C2	C1	H6	111.387	C2	C1	H7	111.387
C2	C3	O4	108.140	C2	C3	H10	109.491
C2	C3	H11	109.491	C3	C2	H8	108.313
C3	C2	H9	108.313	C3	O4	H12	107.946
O4	C3	H10	111.338	O4	C3	H11	111.338
H5	C1	H6	107.551	H5	C1	H7	107.551
H6	C1	H7	107.553	H8	C2	H9	106.534
H10	C3	H11	107.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.525
2	C	-0.321
3	C	-0.069
4	O	-0.631
5	H	0.176
6	H	0.168
7	H	0.168
8	H	0.176
9	H	0.176
10	H	0.138
11	H	0.138
12	H	0.406

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

	x	y	z	Total
	-1.087	-1.032	0.000	1.499
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.978	-1.137	0.000
y	-1.137	-21.355	0.000
z	0.000	0.000	-26.337

Traceless
	x	y	z
x	-5.132	-1.137	0.000
y	-1.137	6.302	0.000
z	0.000	0.000	-1.170

Polar
3z²-r²	-2.341
x²-y²	-7.623
xy	-1.137
xz	0.000
yz	0.000

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

	x	y	z
x	5.608	-0.492	0.000
y	-0.492	5.804	0.000
z	0.000	0.000	4.892

<r²> (average value of r²) Å²

<r²>	106.365
(<r²>)^1/2	10.313

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-194.130907
Energy at 298.15K
HF Energy	-194.130907
Nuclear repulsion energy	133.006211

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 HSEh1PBE/6-31G*

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	3822	3635	19.33	115.99	0.31	0.47
2	A	3169	3014	22.66	40.26	0.75	0.86
3	A	3143	2989	44.80	55.59	0.61	0.75
4	A	3111	2959	21.36	87.18	0.73	0.84
5	A	3070	2920	31.57	142.62	0.05	0.10
6	A	3069	2919	37.49	66.16	0.07	0.13
7	A	3030	2882	62.75	86.37	0.75	0.85
8	A	2997	2850	67.97	99.89	0.13	0.22
9	A	1552	1476	3.29	7.03	0.66	0.79
10	A	1538	1462	8.47	9.42	0.75	0.86
11	A	1522	1448	8.07	22.28	0.75	0.86
12	A	1505	1431	2.86	18.14	0.75	0.86
13	A	1480	1407	5.02	2.52	0.51	0.68
14	A	1437	1366	4.74	3.95	0.75	0.85
15	A	1395	1327	1.38	1.45	0.75	0.86
16	A	1345	1279	27.60	16.60	0.74	0.85
17	A	1285	1222	0.88	10.32	0.75	0.86
18	A	1268	1206	43.46	5.76	0.68	0.81
19	A	1178	1120	7.28	1.28	0.43	0.60
20	A	1152	1096	18.31	3.89	0.55	0.71
21	A	1093	1039	37.56	2.89	0.71	0.83
22	A	1012	962	39.89	4.29	0.75	0.85
23	A	938	892	3.00	0.33	0.69	0.81
24	A	889	846	2.25	9.16	0.20	0.33
25	A	782	744	0.62	0.52	0.61	0.76
26	A	484	460	8.03	0.24	0.49	0.65
27	A	333	317	13.58	0.57	0.60	0.75
28	A	267	254	115.40	4.28	0.74	0.85
29	A	229	217	2.17	0.05	0.58	0.73
30	A	151	143	7.70	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24122.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 22940.4 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 HSEh1PBE/6-31G*

A	B	C
0.48029	0.17299	0.14570

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.515	0.128
C2	-0.632	0.644	-0.285
C3	0.769	0.542	0.288
O4	1.367	-0.636	-0.218
H5	-2.524	-0.428	-0.320
H6	-1.654	-0.547	1.217
H7	-1.092	-1.468	-0.187
H8	-0.552	0.687	-1.379
H9	-1.066	1.599	0.038
H10	0.713	0.516	1.390
H11	1.351	1.435	0.009
H12	2.236	-0.729	0.192

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5232	2.5336	2.9191	1.0951	1.0969	1.0936	2.1608	2.1664	2.7715	3.4798	3.7711
C2	1.5232		1.5168	2.3752	2.1751	2.1731	2.1639	1.0973	1.0978	2.1522	2.1547	3.2153
C3	2.5336	1.5168		1.4151	3.4857	2.8137	2.7794	2.1318	2.1327	1.1036	1.1024	1.9434
O4	2.9191	2.3752	1.4151		3.8981	3.3464	2.5967	2.6041	3.3146	2.0842	2.0835	0.9650
H5	1.0951	2.1751	3.4857	3.8981		1.7705	1.7741	2.5002	2.5225	3.7807	4.3120	4.7967
H6	1.0969	2.1731	2.8137	3.3464	1.7705		1.7702	3.0784	2.5183	2.6006	3.7972	4.0271
H7	1.0936	2.1639	2.7794	2.5967	1.7741	1.7702		2.5208	3.0752	3.1113	3.7990	3.4303
H8	2.1608	1.0973	2.1318	2.6041	2.5002	3.0784	2.5208		1.7624	3.0491	2.4714	3.4991
H9	2.1664	1.0978	2.1327	3.3146	2.5225	2.5183	3.0752	1.7624		2.4832	2.4231	4.0435
H10	2.7715	2.1522	1.1036	2.0842	3.7807	2.6006	3.1113	3.0491	2.4832		1.7774	2.3036
H11	3.4798	2.1547	1.1024	2.0835	4.3120	3.7972	3.7990	2.4714	2.4231	1.7774		2.3449
H12	3.7711	3.2153	1.9434	0.9650	4.7967	4.0271	3.4303	3.4991	4.0435	2.3036	2.3449

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	112.910	C1	C2	H8	110.026
C1	C2	H9	110.440	C2	C1	H5	111.305
C2	C1	H6	111.029	C2	C1	H7	110.498
C2	C3	O4	108.168	C2	C3	H10	109.424
C2	C3	H11	109.694	C3	C2	H8	108.203
C3	C2	H9	108.239	C3	O4	H12	107.987
O4	C3	H10	111.085	O4	C3	H11	111.103
H5	C1	H6	107.749	H5	C1	H7	108.305
H6	C1	H7	107.823	H8	C2	H9	106.805
H10	C3	H11	107.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.513
2	C	-0.324
3	C	-0.077
4	O	-0.627
5	H	0.166
6	H	0.159
7	H	0.194
8	H	0.175
9	H	0.159
10	H	0.138
11	H	0.143
12	H	0.407

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

	x	y	z	Total
	0.805	0.839	0.990	1.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.296	-0.301	2.014
y	-0.301	-26.749	-0.588
z	2.014	-0.588	-26.487

Traceless
	x	y	z
x	4.322	-0.301	2.014
y	-0.301	-2.357	-0.588
z	2.014	-0.588	-1.964

Polar
3z²-r²	-3.929
x²-y²	4.453
xy	-0.301
xz	2.014
yz	-0.588

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

	x	y	z
x	5.961	-0.005	0.125
y	-0.005	5.288	0.025
z	0.125	0.025	5.026

<r²> (average value of r²) Å²

<r²>	94.279
(<r²>)^1/2	9.710

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

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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