CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.850056
Energy at 298.15K	-251.863558
Nuclear repulsion energy	254.273678

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3500	3376	1.36
2	A	3121	3011	81.15
3	A	3098	2988	11.06
4	A	3069	2961	42.43
5	A	3049	2941	34.12
6	A	2935	2832	64.22
7	A	1636	1578	28.61
8	A	1507	1453	3.21
9	A	1481	1429	4.70
10	A	1392	1342	26.00
11	A	1321	1274	0.26
12	A	1296	1250	0.72
13	A	1233	1189	1.79
14	A	1191	1149	1.63
15	A	1126	1086	12.27
16	A	1064	1026	0.22
17	A	983	949	6.21
18	A	910	878	4.94
19	A	891	860	6.32
20	A	843	813	98.99
21	A	762	735	0.46
22	A	541	521	3.11
23	A	461	444	8.75
24	A	180	174	1.03
25	A	3582	3456	0.73
26	A	3104	2994	8.92
27	A	3089	2979	35.77
28	A	3055	2947	32.13
29	A	3045	2937	31.09
30	A	1479	1427	4.19
31	A	1467	1415	0.26
32	A	1380	1331	0.86
33	A	1319	1272	0.28
34	A	1283	1237	0.03
35	A	1268	1223	0.70
36	A	1215	1172	0.32
37	A	1191	1149	0.35
38	A	1042	1005	0.15
39	A	975	940	0.03
40	A	954	920	3.27
41	A	817	788	0.01
42	A	634	612	0.01
43	A	354	341	8.35
44	A	228	219	28.08
45	A	42	40	0.13

Unscaled Zero Point Vibrational Energy (zpe) 34555.1 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 33331.9 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 B3PW91/aug-cc-pVDZ

A	B	C
0.21248	0.10007	0.07471

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.137	2.148	0.000
C2	0.450	0.721	0.000
H3	1.542	0.524	0.000
H4	0.546	2.602	0.813
H5	0.546	2.602	-0.813
C6	-0.168	-1.494	0.777
C7	-0.168	-1.494	-0.777
C8	-0.168	-0.012	-1.193
C9	-0.168	-0.012	1.193
H10	-1.033	-2.029	-1.192
H11	-1.033	-2.029	1.192
H12	0.727	-2.004	1.160
H13	0.727	-2.004	-1.160
H14	-1.195	0.362	-1.322
H15	-1.195	0.362	1.322
H16	0.371	0.169	-2.134
H17	0.371	0.169	2.134

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4609	2.1470	1.0174	1.0174	3.7366	3.7366	2.4862	2.4862	4.4981	4.4981	4.3510	4.3510	2.5899	2.5899	2.9194	2.9194
C2	1.4609		1.1098	2.0520	2.0520	2.4274	2.4274	1.5303	1.5303	3.3434	3.3434	2.9744	2.9744	2.1399	2.1399	2.2055	2.2055
H3	2.1470	1.1098		2.4436	2.4436	2.7575	2.7575	2.1530	2.1530	3.8169	3.8169	2.8989	2.8989	3.0435	3.0435	2.4602	2.4602
H4	1.0174	2.0520	2.4436		1.6268	4.1583	4.4520	3.3718	2.7364	5.2875	4.9073	4.6227	5.0144	3.5501	2.8816	3.8257	2.7737
H5	1.0174	2.0520	2.4436	1.6268		4.4520	4.1583	2.7364	3.3718	4.9073	5.2875	5.0144	4.6227	2.8816	3.5501	2.7737	3.8257
C6	3.7366	2.4274	2.7575	4.1583	4.4520		1.5544	2.4653	1.5393	2.2157	1.0977	1.0988	2.1944	2.9844	2.1904	3.3959	2.2132
C7	3.7366	2.4274	2.7575	4.4520	4.1583	1.5544		1.5393	2.4653	1.0977	2.2157	2.1944	1.0988	2.1904	2.9844	2.2132	3.3959
C8	2.4862	1.5303	2.1530	3.3718	2.7364	2.4653	1.5393		2.3857	2.1943	3.2404	3.2103	2.1838	1.1005	2.7416	1.0993	3.3750
C9	2.4862	1.5303	2.1530	2.7364	3.3718	1.5393	2.4653	2.3857		3.2404	2.1943	2.1838	3.2103	2.7416	1.1005	3.3750	1.0993
H10	4.4981	3.3434	3.8169	5.2875	4.9073	2.2157	1.0977	2.1943	3.2404		2.3830	2.9374	1.7600	2.4004	3.4728	2.7729	4.2260
H11	4.4981	3.3434	3.8169	4.9073	5.2875	1.0977	2.2157	3.2404	2.1943	2.3830		1.7600	2.9374	3.4728	2.4004	4.2260	2.7729
H12	4.3510	2.9744	2.8989	4.6227	5.0144	1.0988	2.1944	3.2103	2.1838	2.9374	1.7600		2.3210	3.9310	3.0526	3.9627	2.4077
H13	4.3510	2.9744	2.8989	5.0144	4.6227	2.1944	1.0988	2.1838	3.2103	1.7600	2.9374	2.3210		3.0526	3.9310	2.4077	3.9627
H14	2.5899	2.1399	3.0435	3.5501	2.8816	2.9844	2.1904	1.1005	2.7416	2.4004	3.4728	3.9310	3.0526		2.6430	1.7741	3.7983
H15	2.5899	2.1399	3.0435	2.8816	3.5501	2.1904	2.9844	2.7416	1.1005	3.4728	2.4004	3.0526	3.9310	2.6430		3.7983	1.7741
H16	2.9194	2.2055	2.4602	3.8257	2.7737	3.3959	2.2132	1.0993	3.3750	2.7729	4.2260	3.9627	2.4077	1.7741	3.7983		4.2678
H17	2.9194	2.2055	2.4602	2.7737	3.8257	2.2132	3.3959	3.3750	1.0993	4.2260	2.7729	2.4077	3.9627	3.7983	1.7741	4.2678

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.552	N1	C2	C8	112.421
N1	C2	C9	112.421	C2	N1	H4	110.500
C2	N1	H5	110.500	C2	C8	C7	104.517
C2	C8	H14	107.744	C2	C8	H16	112.986
C2	C9	C6	104.517	C2	C9	H15	107.744
C2	C9	H17	112.986	H3	C2	C8	108.216
H3	C2	C9	108.216	H4	N1	H5	106.160
C6	C7	C8	105.665	C6	C7	H10	112.173
C6	C7	H13	110.413	C6	C9	H15	111.059
C6	C9	H17	112.957	C7	C6	C9	105.665
C7	C6	H11	112.173	C7	C6	H12	110.413
C7	C8	H14	111.059	C7	C8	H16	112.957
C8	C2	C9	102.432	C8	C7	H10	111.535
C8	C7	H13	110.632	C9	C6	H11	111.535
C9	C6	H12	110.632	H10	C7	H13	106.495
H11	C6	H12	106.495	H14	C8	H16	107.503
H15	C9	H17	107.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.102
2	C	0.283
3	H	-0.406
4	H	-0.056
5	H	-0.056
6	C	0.623
7	C	0.623
8	C	0.708
9	C	0.708
10	H	-0.282
11	H	-0.282
12	H	-0.302
13	H	-0.302
14	H	-0.268
15	H	-0.268
16	H	-0.310
17	H	-0.310

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

	x	y	z	Total
	1.212	-0.095	0.000	1.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.151	3.549	0.000
y	3.549	-39.275	0.000
z	0.000	0.000	-38.334

Traceless
	x	y	z
x	-0.347	3.549	0.000
y	3.549	-0.532	0.000
z	0.000	0.000	0.879

Polar
3z²-r²	1.758
x²-y²	0.124
xy	3.549
xz	0.000
yz	0.000

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

	x	y	z
x	9.190	0.218	0.000
y	0.218	11.403	0.000
z	0.000	0.000	10.371

<r²> (average value of r²) Å²

<r²>	172.011
(<r²>)^1/2	13.115

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3PW91/aug-cc-pVDZ

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 C5H11N (Cyclopentanamine)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)