CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-270.307743
Energy at 298.15K	-270.319724
HF Energy	-270.307743
Nuclear repulsion energy	255.688134

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3605	13.32
2	A	3069	3011	39.08
3	A	3059	3001	9.81
4	A	3045	2988	7.53
5	A	3039	2981	31.49
6	A	3012	2955	28.85
7	A	2997	2940	15.45
8	A	2991	2934	22.14
9	A	2979	2922	20.32
10	A	2873	2819	56.05
11	A	1480	1452	5.31
12	A	1452	1425	9.61
13	A	1449	1422	4.34
14	A	1440	1412	2.32
15	A	1403	1376	3.14
16	A	1346	1320	43.76
17	A	1302	1277	0.04
18	A	1287	1263	3.81
19	A	1279	1255	12.65
20	A	1256	1232	9.89
21	A	1235	1212	11.79
22	A	1231	1208	6.77
23	A	1180	1158	22.78
24	A	1176	1153	10.93
25	A	1160	1138	1.53
26	A	1135	1113	37.12
27	A	1074	1054	37.75
28	A	1055	1035	11.01
29	A	969	951	1.72
30	A	963	945	10.71
31	A	936	918	2.08
32	A	905	888	0.06
33	A	895	878	0.07
34	A	809	794	1.44
35	A	754	740	2.03
36	A	598	587	0.97
37	A	536	526	5.96
38	A	461	452	7.13
39	A	360	353	30.38
40	A	295	290	103.70
41	A	193	189	0.72
42	A	48	47	0.19
1	A	3675	3605	13.32
2	A	3069	3011	39.10
3	A	3059	3001	9.80
4	A	3046	2988	7.42
5	A	3039	2981	31.53
6	A	3012	2955	28.89
7	A	2997	2940	15.43
8	A	2991	2935	22.11
9	A	2979	2923	20.36
10	A	2873	2819	56.05
11	A	1480	1452	5.31
12	A	1453	1425	9.51
13	A	1449	1422	4.45
14	A	1440	1412	2.30
15	A	1403	1376	3.13
16	A	1346	1320	43.80
17	A	1302	1277	0.04
18	A	1287	1263	3.78
19	A	1279	1255	12.65
20	A	1256	1232	9.71
21	A	1235	1212	12.67
22	A	1231	1207	5.91
23	A	1180	1158	23.35
24	A	1176	1153	10.44
25	A	1160	1138	1.58
26	A	1135	1113	37.12
27	A	1074	1054	37.81
28	A	1055	1035	10.98
29	A	969	951	1.77
30	A	963	945	10.64
31	A	936	918	2.07
32	A	905	888	0.06
33	A	895	878	0.07
34	A	809	793	1.41
35	A	754	740	2.05
36	A	598	587	0.97
37	A	536	526	5.97
38	A	461	452	7.12
39	A	359	353	30.32
40	A	295	290	103.74
41	A	193	189	0.73
42	A	48	47	0.19

Unscaled Zero Point Vibrational Energy (zpe) 62400.7 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 61215.1 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 SVWN/6-31G*

A	B	C
0.21762	0.10279	0.07705

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	2.201	-1.308	-0.495
H2	1.652	-1.047	1.169
C3	1.447	-0.782	0.115
H4	1.989	1.030	-0.999
H5	2.059	1.226	0.752
C6	1.485	0.747	-0.059
H7	-0.317	1.441	-1.099
H8	-0.186	2.083	0.551
C9	0.019	1.198	-0.074
H10	-0.280	-2.160	0.146
H11	-0.140	-1.155	-1.329
C12	0.021	-1.166	-0.233
H13	-0.758	-0.103	1.467
C14	-0.782	-0.018	0.353
H15	-2.581	-0.702	0.156
O16	-2.098	0.102	-0.116
H1	2.200	-1.307	-0.497
H2	1.654	-1.049	1.167
C3	1.447	-0.782	0.114
H4	1.992	1.032	-0.996
H5	2.057	1.225	0.756
C6	1.485	0.748	-0.058
H7	-0.316	1.438	-1.102
H8	-0.187	2.084	0.547
C9	0.019	1.197	-0.075
H10	-0.280	-2.160	0.147
H11	-0.141	-1.156	-1.329
C12	0.021	-1.166	-0.233
H13	-0.757	-0.102	1.467
C14	-0.782	-0.017	0.353
H15	-2.581	-0.702	0.157
O16	-2.098	0.102	-0.115

Atom - Atom Distances (Å)

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16	H17	H18	C19	H20	H21	C22	H23	H24	C25	H26	H27	C28	H29	C30	H31	O32
H1		1.7708	1.1028	2.4010	2.8279	2.2197	3.7766	4.2762	3.3491	2.7000	2.4903	2.2002	3.7486	3.3591	4.8639	4.5401	0.0027	1.7686	1.1021	2.4022	2.8289	2.2201	3.7742	4.2768	3.3487	2.7002	2.4910	2.2004	3.7483	3.3592	4.8640	4.5402
H2	1.7708		1.1061	3.0214	2.3471	2.1812	3.9004	3.6821	3.0415	2.4527	3.0761	2.1538	2.6053	2.7662	4.3664	4.1273	1.7729	0.0028	1.1069	3.0207	2.3450	2.1805	3.8995	3.6841	3.0419	2.4523	3.0765	2.1539	2.6050	2.7663	4.3661	4.1272
C3	1.1028	1.1061		2.1948	2.1941	1.5398	3.0866	3.3261	2.4482	2.2094	2.1779	1.5172	2.6740	2.3689	4.0292	3.6609	1.1034	1.1054	0.0009	2.1955	2.1937	1.5398	3.0849	3.3271	2.4482	2.2094	2.1785	1.5174	2.6736	2.3689	4.0292	3.6610
H4	2.4010	3.0214	2.1948		1.7638	1.1034	2.3449	2.8710	2.1834	4.0785	3.0691	3.0467	3.8615	3.2570	5.0222	4.2831	2.3997	3.0213	2.1945	0.0048	1.7675	1.1045	2.3432	2.8703	2.1828	4.0786	3.0702	3.0470	3.8605	3.2568	5.0224	4.2833
H5	2.8279	2.3471	2.1941	1.7638		1.1032	3.0202	2.4115	2.2014	4.1599	3.8525	3.2935	3.1959	3.1275	5.0605	4.3930	2.8283	2.3483	2.1945	1.7600	0.0048	1.1021	3.0204	2.4132	2.2019	4.1597	3.8533	3.2937	3.1947	3.1273	5.0603	4.3930
C6	2.2197	2.1812	1.5398	1.1034	1.1032		2.1934	2.2243	1.5339	3.4073	2.8063	2.4156	2.8431	2.4284	4.3224	3.6411	2.2192	2.1819	1.5399	1.1022	1.1044	0.0015	2.1926	2.2248	1.5338	3.4073	2.8072	2.4158	2.8421	2.4282	4.3224	3.6412
H7	3.7766	3.9004	3.0866	2.3449	3.0202	2.1934		1.7752	1.1063	3.8101	2.6124	2.7677	3.0270	2.1102	3.3605	2.4350	3.7752	3.9014	3.0865	2.3472	3.0207	2.1940	0.0038	1.7722	1.1050	3.8103	2.6129	2.7678	3.0262	2.1099	3.3609	2.4353
H8	4.2762	3.6821	3.3261	2.8710	2.4115	2.2243	1.7752		1.1024	4.2628	3.7443	3.3481	2.4380	2.1921	3.6944	2.8321	4.2759	3.6841	3.3264	2.8702	2.4098	2.2238	1.7784	0.0039	1.1033	4.2625	3.7446	3.3481	2.4367	2.1918	3.6941	2.8320
C9	3.3491	3.0415	2.4482	2.1834	2.2014	1.5339	1.1063	1.1024		3.3778	2.6715	2.3688	2.1605	1.5168	3.2283	2.3836	3.3484	3.0430	2.4484	2.1841	2.2005	1.5339	1.1076	1.1014	0.0015	3.3777	2.6720	2.3688	2.1595	1.5165	3.2283	2.3837
H10	2.7000	2.4527	2.2094	4.0785	4.1599	3.4073	3.8101	4.2628	3.3778		1.7898	1.1054	2.4905	2.2102	2.7242	2.9141	2.7002	2.4524	2.2094	4.0806	4.1582	3.4074	3.8085	4.2634	3.3777	0.0009	1.7891	1.1052	2.4914	2.2105	2.7242	2.9142
H11	2.4903	3.0761	2.1779	3.0691	3.8525	2.8063	2.6124	3.7443	2.6715	1.7898		1.1079	3.0501	2.1298	2.8924	2.6239	2.4888	3.0757	2.1774	3.0728	3.8526	2.8072	2.6095	3.7434	2.6707	1.7904	0.0012	1.1080	3.0504	2.1298	2.8930	2.6242
C12	2.2002	2.1538	1.5172	3.0467	3.2935	2.4156	2.7677	3.3481	2.3688	1.1054	1.1079		2.1504	1.5190	2.6715	2.4722	2.1998	2.1538	1.5171	3.0491	3.2924	2.4159	2.7659	3.3483	2.3685	1.1056	1.1077	0.0003	2.1507	1.5192	2.6717	2.4724
H13	3.7486	2.6053	2.6740	3.8615	3.1959	2.8431	3.0270	2.4380	2.1605	2.4905	3.0501	2.1504		1.1171	2.3243	2.0839	3.7492	2.6075	2.6746	3.8617	3.1924	2.8424	3.0279	2.4400	2.1614	2.4899	3.0499	2.1502	0.0014	1.1172	2.3236	2.0836
C14	3.3591	2.7662	2.3689	3.2570	3.1275	2.4284	2.1102	2.1921	1.5168	2.2102	2.1298	1.5190	1.1171		1.9348	1.4018	3.3589	2.7678	2.3692	3.2584	3.1253	2.4283	2.1104	2.1925	1.5170	2.2099	2.1296	1.5189	1.1170	0.0003	1.9346	1.4017
H15	4.8639	4.3664	4.0292	5.0222	5.0605	4.3224	3.3605	3.6944	3.2283	2.7242	2.8924	2.6715	2.3243	1.9348		0.9772	4.8636	4.3677	4.0294	5.0245	5.0583	4.3224	3.3607	3.6941	3.2283	2.7240	2.8915	2.6713	2.3253	1.9350	0.0012	0.9770
O16	4.5401	4.1273	3.6609	4.2831	4.3930	3.6411	2.4350	2.8321	2.3836	2.9141	2.6239	2.4722	2.0839	1.4018	0.9772		4.5395	4.1287	3.6610	4.2853	4.3911	3.6412	2.4355	2.8312	2.3835	2.9140	2.6233	2.4720	2.0844	1.4018	0.9774	0.0006
H17	0.0027	1.7729	1.1034	2.3997	2.8283	2.2192	3.7752	4.2759	3.3484	2.7002	2.4888	2.1998	3.7492	3.3589	4.8636	4.5395		1.7707	1.1028	2.4009	2.8293	2.2197	3.7728	4.2765	3.3481	2.7005	2.4895	2.2001	3.7489	3.3590	4.8637	4.5396
H18	1.7686	0.0028	1.1054	3.0213	2.3483	2.1819	3.9014	3.6841	3.0430	2.4524	3.0757	2.1538	2.6075	2.7678	4.3677	4.1287	1.7707		1.1061	3.0207	2.3462	2.1812	3.9005	3.6861	3.0434	2.4521	3.0760	2.1539	2.6072	2.7678	4.3673	4.1286
C19	1.1021	1.1069	0.0009	2.1945	2.1945	1.5399	3.0865	3.3264	2.4484	2.2094	2.1774	1.5171	2.6746	2.3692	4.0294	3.6610	1.1028	1.1061		2.1952	2.1940	1.5399	3.0848	3.3274	2.4483	2.2094	2.1781	1.5173	2.6742	2.3691	4.0293	3.6611
H20	2.4022	3.0207	2.1955	0.0048	1.7600	1.1022	2.3472	2.8702	2.1841	4.0806	3.0728	3.0491	3.8617	3.2584	5.0245	4.2853	2.4009	3.0207	2.1952		1.7638	1.1033	2.3455	2.8695	2.1834	4.0808	3.0739	3.0493	3.8608	3.2582	5.0246	4.2855
H21	2.8289	2.3450	2.1937	1.7675	0.0048	1.1044	3.0207	2.4098	2.2005	4.1582	3.8526	3.2924	3.1924	3.1253	5.0583	4.3911	2.8293	2.3462	2.1940	1.7638		1.1033	3.0209	2.4115	2.2011	4.1580	3.8533	3.2925	3.1912	3.1251	5.0580	4.3911
C22	2.2201	2.1805	1.5398	1.1045	1.1021	0.0015	2.1940	2.2238	1.5339	3.4074	2.8072	2.4159	2.8424	2.4283	4.3224	3.6412	2.2197	2.1812	1.5399	1.1033	1.1033		2.1933	2.2243	1.5338	3.4074	2.8080	2.4160	2.8414	2.4280	4.3224	3.6413
H23	3.7742	3.8995	3.0849	2.3432	3.0204	2.1926	0.0038	1.7784	1.1076	3.8085	2.6095	2.7659	3.0279	2.1104	3.3607	2.4355	3.7728	3.9005	3.0848	2.3455	3.0209	2.1933		1.7753	1.1063	3.8086	2.6100	2.7659	3.0272	2.1101	3.3611	2.4359
H24	4.2768	3.6841	3.3271	2.8703	2.4132	2.2248	1.7722	0.0039	1.1014	4.2634	3.7434	3.3483	2.4400	2.1925	3.6941	2.8312	4.2765	3.6861	3.3274	2.8695	2.4115	2.2243	1.7753		1.1023	4.2632	3.7437	3.3483	2.4388	2.1922	3.6938	2.8312
C25	3.3487	3.0419	2.4482	2.1828	2.2019	1.5338	1.1050	1.1033	0.0015	3.3777	2.6707	2.3685	2.1614	1.5170	3.2283	2.3835	3.3481	3.0434	2.4483	2.1834	2.2011	1.5338	1.1063	1.1023		3.3776	2.6711	2.3685	2.1604	1.5167	3.2283	2.3836
H26	2.7002	2.4523	2.2094	4.0786	4.1597	3.4073	3.8103	4.2625	3.3777	0.0009	1.7904	1.1056	2.4899	2.2099	2.7240	2.9140	2.7005	2.4521	2.2094	4.0808	4.1580	3.4074	3.8086	4.2632	3.3776		1.7897	1.1054	2.4907	2.2102	2.7240	2.9140
H27	2.4910	3.0765	2.1785	3.0702	3.8533	2.8072	2.6129	3.7446	2.6720	1.7891	0.0012	1.1077	3.0499	2.1296	2.8915	2.6233	2.4895	3.0760	2.1781	3.0739	3.8533	2.8080	2.6100	3.7437	2.6711	1.7897		1.1078	3.0501	2.1297	2.8921	2.6237
C28	2.2004	2.1539	1.5174	3.0470	3.2937	2.4158	2.7678	3.3481	2.3688	1.1052	1.1080	0.0003	2.1502	1.5189	2.6713	2.4720	2.2001	2.1539	1.5173	3.0493	3.2925	2.4160	2.7659	3.3483	2.3685	1.1054	1.1078		2.1505	1.5190	2.6714	2.4722
H29	3.7483	2.6050	2.6736	3.8605	3.1947	2.8421	3.0262	2.4367	2.1595	2.4914	3.0504	2.1507	0.0014	1.1170	2.3253	2.0844	3.7489	2.6072	2.6742	3.8608	3.1912	2.8414	3.0272	2.4388	2.1604	2.4907	3.0501	2.1505		1.1171	2.3245	2.0840
C30	3.3592	2.7663	2.3689	3.2568	3.1273	2.4282	2.1099	2.1918	1.5165	2.2105	2.1298	1.5192	1.1172	0.0003	1.9350	1.4018	3.3590	2.7678	2.3691	3.2582	3.1251	2.4280	2.1101	2.1922	1.5167	2.2102	2.1297	1.5190	1.1171		1.9348	1.4018
H31	4.8640	4.3661	4.0292	5.0224	5.0603	4.3224	3.3609	3.6941	3.2283	2.7242	2.8930	2.6717	2.3236	1.9346	0.0012	0.9774	4.8637	4.3673	4.0293	5.0246	5.0580	4.3224	3.3611	3.6938	3.2283	2.7240	2.8921	2.6714	2.3245	1.9348		0.9772
O32	4.5402	4.1272	3.6610	4.2833	4.3930	3.6412	2.4353	2.8320	2.3837	2.9142	2.6242	2.4724	2.0836	1.4017	0.9770	0.0006	4.5396	4.1286	3.6611	4.2855	4.3911	3.6413	2.4359	2.8312	2.3836	2.9140	2.6237	2.4722	2.0840	1.4018	0.9772

picture of Cyclopentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.576	H1	C3	H2	106.573
H1	C3	C6	113.232	H1	C3	C6	113.235
H1	C3	C12	113.283	H1	C3	C12	113.270
H2	C3	C6	109.960	H2	C3	C6	109.962
H2	C3	C12	109.373	H2	C3	C12	109.378
C3	C6	H4	111.226	C3	C6	H4	111.203
C3	C6	H5	111.154	C3	C6	H5	111.137
C3	C6	C9	105.599	C3	C6	C9	105.596
C3	C12	H10	113.879	C3	C12	H10	113.872
C3	C12	H11	111.177	C3	C12	H11	111.173
C3	C12	C14	102.559	C3	C12	C14	102.570
H4	C6	H5	106.132	H4	C6	H5	106.129
H4	C6	C9	110.708	H4	C6	C9	110.718
H5	C6	C9	112.129	H5	C6	C9	112.150
C6	C3	C12	104.403	C6	C3	C12	104.421
C6	C9	H7	111.317	C6	C9	H7	111.323
C6	C9	H8	114.071	C6	C9	H8	114.076
C6	C9	C14	105.486	C6	C9	C14	105.500
H7	C9	H8	106.982	H7	C9	H8	106.988
H7	C9	C14	106.058	H7	C9	C14	106.060
H8	C9	C14	112.683	H8	C9	C14	112.693
C9	C14	C12	102.560	C9	C14	C12	102.572
C9	C14	H13	109.289	C9	C14	H13	109.286
C9	C14	O16	109.452	C9	C14	O16	109.446
H10	C12	H11	107.931	H10	C12	H11	107.928
H10	C12	C14	113.808	H10	C12	C14	113.806
H11	C12	C14	107.303	H11	C12	C14	107.296
C12	C14	H13	108.366	C12	C14	H13	108.361
C12	C14	O16	115.589	C12	C14	O16	115.587
H13	C14	O16	111.154	H13	C14	O16	111.150
C14	O16	H15	107.495	C14	O16	H15	107.495

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.167
2	H	0.165
3	C	-0.331
4	H	0.170
5	H	0.166
6	C	-0.333
7	H	0.177
8	H	0.171
9	C	-0.336
10	H	0.153
11	H	0.168
12	C	-0.350
13	H	0.130
14	C	0.069
15	H	0.401
16	O	-0.587
1	H	0.167
2	H	0.165
3	C	-0.331
4	H	0.170
5	H	0.166
6	C	-0.333
7	H	0.177
8	H	0.171
9	C	-0.336
10	H	0.153
11	H	0.168
12	C	-0.349
13	H	0.130
14	C	0.069
15	H	0.401
16	O	-0.587

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

	x	y	z	Total
	0.419	-1.244	0.670	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.846	3.887	-1.717
y	3.887	-37.129	-0.238
z	-1.717	-0.238	-37.455

Traceless
	x	y	z
x	-0.554	3.887	-1.717
y	3.887	0.521	-0.238
z	-1.717	-0.238	0.033

Polar
3z²-r²	0.066
x²-y²	-0.716
xy	3.887
xz	-1.717
yz	-0.238

Primitive
	x	y	z
x	-37.848	3.886	-1.720
y	3.886	-37.129	-0.240
z	-1.720	-0.240	-37.453

Traceless
	x	y	z
x	-0.557	3.886	-1.720
y	3.886	0.521	-0.240
z	-1.720	-0.240	0.036

Polar
3z²-r²	0.071
x²-y²	-0.719
xy	3.886
xz	-1.720
yz	-0.240

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

	x	y	z
x	8.734	0.241	0.031
y	0.241	8.269	-0.088
z	0.031	-0.088	7.468

<r²> (average value of r²) Å²

<r²>	163.458
(<r²>)^1/2	12.785

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: SVWN/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)