CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-251.590239
Energy at 298.15K
HF Energy	-251.313511
Nuclear repulsion energy	254.393165

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3303	2.56
2	A'	3151	2989	83.63
3	A'	3128	2968	13.33
4	A'	3101	2942	34.27
5	A'	3084	2926	30.95
6	A'	2962	2810	70.21
7	A'	1713	1625	27.62
8	A'	1572	1491	1.40
9	A'	1549	1470	3.53
10	A'	1445	1371	19.80
11	A'	1368	1298	1.32
12	A'	1343	1274	0.36
13	A'	1273	1208	2.07
14	A'	1228	1165	2.76
15	A'	1138	1080	8.22
16	A'	1072	1017	0.17
17	A'	1012	960	20.34
18	A'	934	886	75.32
19	A'	908	862	21.93
20	A'	888	843	24.97
21	A'	778	738	1.07
22	A'	546	518	2.64
23	A'	471	447	10.55
24	A'	185	176	1.23
25	A"	3569	3386	0.24
26	A"	3134	2973	6.94
27	A"	3119	2959	33.84
28	A"	3088	2929	33.46
29	A"	3080	2922	27.02
30	A"	1546	1467	1.37
31	A"	1535	1456	0.18
32	A"	1432	1358	2.69
33	A"	1366	1296	0.07
34	A"	1331	1263	0.24
35	A"	1309	1242	1.38
36	A"	1253	1188	0.01
37	A"	1226	1163	0.60
38	A"	1060	1006	0.03
39	A"	1001	950	0.03
40	A"	965	916	2.80
41	A"	839	796	0.00
42	A"	638	605	0.03
43	A"	359	340	14.21
44	A"	254	241	35.42
45	A"	41	39	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35236.7 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 33429.1 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.21272	0.10006	0.07477

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.155	2.147	0.000
C2	0.456	0.717	0.000
H3	1.541	0.500	0.000
H4	0.571	2.591	0.815
H5	0.571	2.591	-0.815
C6	-0.174	-1.495	0.779
C7	-0.174	-1.495	-0.779
C8	-0.174	-0.009	-1.192
C9	-0.174	-0.009	1.192
H10	-1.035	-2.027	-1.192
H11	-1.035	-2.027	1.192
H12	0.719	-2.000	1.159
H13	0.719	-2.000	-1.159
H14	-1.197	0.368	-1.305
H15	-1.197	0.368	1.305
H16	0.353	0.172	-2.134
H17	0.353	0.172	2.134

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4611	2.1522	1.0171	1.0171	3.7390	3.7390	2.4851	2.4851	4.5012	4.5012	4.3425	4.3425	2.5878	2.5878	2.9145	2.9145
C2	1.4611		1.1057	2.0467	2.0467	2.4288	2.4288	1.5314	1.5314	3.3433	3.3433	2.9656	2.9656	2.1351	2.1351	2.2051	2.2051
H3	2.1522	1.1057		2.4448	2.4448	2.7439	2.7439	2.1495	2.1495	3.8004	3.8004	2.8755	2.8755	3.0355	3.0355	2.4642	2.4642
H4	1.0171	2.0467	2.4448		1.6299	4.1539	4.4490	3.3678	2.7308	5.2855	4.9041	4.6062	4.9996	3.5445	2.8824	3.8206	2.7641
H5	1.0171	2.0467	2.4448	1.6299		4.4490	4.1539	2.7308	3.3678	4.9041	5.2855	4.9996	4.6062	2.8824	3.5445	2.7641	3.8206
C6	3.7390	2.4288	2.7439	4.1539	4.4490		1.5577	2.4682	1.5426	2.2156	1.0931	1.0941	2.1928	2.9765	2.1893	3.3975	2.2123
C7	3.7390	2.4288	2.7439	4.4490	4.1539	1.5577		1.5426	2.4682	1.0931	2.2156	2.1928	1.0941	2.1893	2.9765	2.2123	3.3975
C8	2.4851	1.5314	2.1495	3.3678	2.7308	2.4682	1.5426		2.3832	2.1942	3.2399	3.2075	2.1824	1.0953	2.7243	1.0951	3.3722
C9	2.4851	1.5314	2.1495	2.7308	3.3678	1.5426	2.4682	2.3832		3.2399	2.1942	2.1824	3.2075	2.7243	1.0953	3.3722	1.0951
H10	4.5012	3.3433	3.8004	5.2855	4.9041	2.2156	1.0931	2.1942	3.2399		2.3844	2.9336	1.7546	2.4030	3.4640	2.7660	4.2223
H11	4.5012	3.3433	3.8004	4.9041	5.2855	1.0931	2.2156	3.2399	2.1942	2.3844		1.7546	2.9336	3.4640	2.4030	4.2223	2.7660
H12	4.3425	2.9656	2.8755	4.6062	4.9996	1.0941	2.1928	3.2075	2.1824	2.9336	1.7546		2.3182	3.9177	3.0490	3.9618	2.4086
H13	4.3425	2.9656	2.8755	4.9996	4.6062	2.1928	1.0941	2.1824	3.2075	1.7546	2.9336	2.3182		3.0490	3.9177	2.4086	3.9618
H14	2.5878	2.1351	3.0355	3.5445	2.8824	2.9765	2.1893	1.0953	2.7243	2.4030	3.4640	3.9177	3.0490		2.6107	1.7682	3.7776
H15	2.5878	2.1351	3.0355	2.8824	3.5445	2.1893	2.9765	2.7243	1.0953	3.4640	2.4030	3.0490	3.9177	2.6107		3.7776	1.7682
H16	2.9145	2.2051	2.4642	3.8206	2.7641	3.3975	2.2123	1.0951	3.3722	2.7660	4.2223	3.9618	2.4086	1.7682	3.7776		4.2683
H17	2.9145	2.2051	2.4642	2.7641	3.8206	2.2123	3.3975	3.3722	1.0951	4.2223	2.7660	2.4086	3.9618	3.7776	1.7682	4.2683

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.227	N1	C2	C8	112.269
N1	C2	C9	112.269	C2	N1	H4	110.062
C2	N1	H5	110.062	C2	C8	C7	104.395
C2	C8	H14	107.593	C2	C8	H16	113.142
C2	C9	C6	104.395	C2	C9	H15	107.593
C2	C9	H17	113.142	H3	C2	C8	108.110
H3	C2	C9	108.110	H4	N1	H5	106.505
C6	C7	C8	105.520	C6	C7	H10	112.217
C6	C7	H13	110.336	C6	C9	H15	111.048
C6	C9	H17	112.916	C7	C6	C9	105.520
C7	C6	H11	112.217	C7	C6	H12	110.336
C7	C8	H14	111.048	C7	C8	H16	112.916
C8	C2	C9	102.181	C8	C7	H10	111.573
C8	C7	H13	110.576	C9	C6	H11	111.573
C9	C6	H12	110.576	H10	C7	H13	106.684
H11	C6	H12	106.684	H14	C8	H16	107.658
H15	C9	H17	107.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B2PLYP=FULLultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H11N (Cyclopentanamine)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)