CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	NH equatorial	¹A^'
1	2	no	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-251.847694
Energy at 298.15K	-251.862029
Nuclear repulsion energy	261.079645

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3419	0.10
2	A'	3104	2971	69.67
3	A'	3092	2960	11.13
4	A'	3088	2956	59.45
5	A'	3053	2922	18.81
6	A'	3033	2903	26.83
7	A'	2920	2795	153.62
8	A'	1502	1437	3.13
9	A'	1488	1424	7.30
10	A'	1479	1415	9.21
11	A'	1424	1363	1.75
12	A'	1382	1323	0.46
13	A'	1320	1263	1.27
14	A'	1288	1233	3.01
15	A'	1167	1117	5.27
16	A'	1071	1025	3.14
17	A'	1061	1015	9.01
18	A'	922	883	2.24
19	A'	870	833	14.47
20	A'	841	805	0.23
21	A'	768	735	78.58
22	A'	525	503	18.65
23	A'	424	405	5.71
24	A'	385	368	1.29
25	A'	241	230	1.09
26	A"	3099	2966	23.06
27	A"	3089	2957	77.62
28	A"	3054	2923	24.37
29	A"	2918	2792	29.01
30	A"	1495	1431	1.31
31	A"	1486	1422	1.81
32	A"	1469	1406	4.76
33	A"	1382	1323	0.34
34	A"	1363	1305	13.28
35	A"	1349	1291	16.63
36	A"	1298	1242	2.33
37	A"	1196	1145	12.18
38	A"	1169	1119	3.47
39	A"	1157	1108	8.08
40	A"	1078	1031	2.48
41	A"	977	935	0.66
42	A"	901	862	0.47
43	A"	817	782	0.35
44	A"	442	423	0.74
45	A"	245	234	0.34

Unscaled Zero Point Vibrational Energy (zpe) 35001.5 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 33499.9 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 B1B95/cc-pVTZ

A	B	C
0.15364	0.15053	0.08630

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.637	1.314	0.000
H2	0.585	2.402	0.000
H3	1.698	1.050	0.000
C4	-0.015	0.744	1.250
C5	-0.015	0.744	-1.250
C6	-0.015	-0.772	-1.200
C7	-0.015	-0.772	1.200
N8	-0.698	-1.216	0.000
H9	-0.788	-2.220	0.000
H10	0.505	1.086	2.145
H11	0.505	1.086	-2.145
H12	-1.047	1.089	1.317
H13	-1.047	1.089	-1.317
H14	1.029	-1.126	-1.237
H15	1.029	-1.126	1.237
H16	-0.528	-1.182	-2.068
H17	-0.528	-1.182	2.068

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0895	1.0933	1.5210	1.5210	2.4930	2.4930	2.8600	3.8102	2.1616	2.1616	2.1500	2.1500	2.7630	2.7630	3.4446	3.4446
H2	1.0895		1.7512	2.1618	2.1618	3.4460	3.4460	3.8385	4.8217	2.5183	2.5183	2.4749	2.4749	3.7645	3.7645	4.2854	4.2854
H3	1.0933	1.7512		2.1426	2.1426	2.7734	2.7734	3.2972	4.1073	2.4554	2.4554	3.0451	3.0451	2.5902	2.5902	3.7702	3.7702
C4	1.5210	2.1618	2.1426		2.5010	2.8812	1.5169	2.4228	3.3084	1.0898	3.4524	1.0908	2.7886	3.2820	2.1412	3.8712	2.1546
C5	1.5210	2.1618	2.1426	2.5010		1.5169	2.8812	2.4228	3.3084	3.4524	1.0898	2.7886	1.0908	2.1412	3.2820	2.1546	3.8712
C6	2.4930	3.4460	2.7734	2.8812	1.5169		2.3991	1.4499	2.0329	3.8615	2.1487	3.2957	2.1314	1.1027	2.6740	1.0890	3.3329
C7	2.4930	3.4460	2.7734	1.5169	2.8812	2.3991		1.4499	2.0329	2.1487	3.8615	2.1314	3.2957	2.6740	1.1027	3.3329	1.0890
N8	2.8600	3.8385	3.2972	2.4228	2.4228	1.4499	1.4499		1.0083	3.3684	3.3684	2.6770	2.6770	2.1259	2.1259	2.0751	2.0751
H9	3.8102	4.8217	4.1073	3.3084	3.3084	2.0329	2.0329	1.0083		4.1475	4.1475	3.5704	3.5704	2.4553	2.4553	2.3281	2.3281
H10	2.1616	2.5183	2.4554	1.0898	3.4524	3.8615	2.1487	3.3684	4.1475		4.2909	1.7593	3.7942	4.0751	2.4479	4.8954	2.4936
H11	2.1616	2.5183	2.4554	3.4524	1.0898	2.1487	3.8615	3.3684	4.1475	4.2909		3.7942	1.7593	2.4479	4.0751	2.4936	4.8954
H12	2.1500	2.4749	3.0451	1.0908	2.7886	3.2957	2.1314	2.6770	3.5704	1.7593	3.7942		2.6336	3.9669	3.0367	4.1090	2.4478
H13	2.1500	2.4749	3.0451	2.7886	1.0908	2.1314	3.2957	2.6770	3.5704	3.7942	1.7593	2.6336		3.0367	3.9669	2.4478	4.1090
H14	2.7630	3.7645	2.5902	3.2820	2.1412	1.1027	2.6740	2.1259	2.4553	4.0751	2.4479	3.9669	3.0367		2.4736	1.7660	3.6537
H15	2.7630	3.7645	2.5902	2.1412	3.2820	2.6740	1.1027	2.1259	2.4553	2.4479	4.0751	3.0367	3.9669	2.4736		3.6537	1.7660
H16	3.4446	4.2854	3.7702	3.8712	2.1546	1.0890	3.3329	2.0751	2.3281	4.8954	2.4936	4.1090	2.4478	1.7660	3.6537		4.1358
H17	3.4446	4.2854	3.7702	2.1546	3.8712	3.3329	1.0890	2.0751	2.3281	2.4936	4.8954	2.4478	4.1090	3.6537	1.7660	4.1358

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.299	C1	C4	H10	110.694
C1	C4	H12	109.710	C1	C5	C6	110.299
C1	C5	H11	110.694	C1	C5	H13	109.710
H2	C1	H3	106.700	H2	C1	C4	110.730
H2	C1	C5	110.730	H3	C1	C4	108.986
H3	C1	C5	108.986	C4	C1	C5	110.601
C4	C7	N8	109.481	C4	C7	H15	108.618
C4	C7	H17	110.472	C5	C6	N8	109.481
C5	C6	H14	108.618	C5	C6	H16	110.472
C6	C5	H11	109.958	C6	C5	H13	108.541
C6	N8	C7	111.658	C6	N8	H9	110.291
C7	C4	H10	109.958	C7	C4	H12	108.541
C7	N8	H9	110.291	N8	C6	H14	112.073
N8	C6	H16	108.810	N8	C7	H15	112.073
N8	C7	H17	108.810	H10	C4	H12	107.572
H11	C5	H13	107.572	H14	C6	H16	107.372
H15	C7	H17	107.372

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	H	0.116
3	H	0.116
4	C	-0.219
5	C	-0.219
6	C	-0.157
7	C	-0.157
8	N	-0.220
9	H	0.125
10	H	0.111
11	H	0.111
12	H	0.114
13	H	0.114
14	H	0.090
15	H	0.090
16	H	0.106
17	H	0.106

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

	x	y	z	Total
	0.623	-0.477	0.000	0.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.090	0.029	0.000
y	0.029	-36.542	0.000
z	0.000	0.000	-38.010

Traceless
	x	y	z
x	-3.813	0.029	0.000
y	0.029	3.008	0.000
z	0.000	0.000	0.806

Polar
3z²-r²	1.611
x²-y²	-4.547
xy	0.029
xz	0.000
yz	0.000

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

	x	y	z
x	8.853	0.292	0.000
y	0.292	9.875	0.000
z	0.000	0.000	10.300

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-251.847043
Energy at 298.15K	-251.861275
Nuclear repulsion energy	260.376390

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3371	0.52
2	A'	3084	2951	67.11
3	A'	3078	2946	40.48
4	A'	3073	2941	50.47
5	A'	3026	2896	55.55
6	A'	3020	2891	43.95
7	A'	3017	2888	5.07
8	A'	1490	1426	3.17
9	A'	1475	1411	9.15
10	A'	1474	1410	5.99
11	A'	1392	1332	2.84
12	A'	1373	1314	2.65
13	A'	1336	1279	0.25
14	A'	1277	1222	7.06
15	A'	1184	1133	2.38
16	A'	1054	1009	1.40
17	A'	1020	976	8.35
18	A'	923	883	2.56
19	A'	861	824	37.09
20	A'	829	793	0.45
21	A'	751	719	100.15
22	A'	523	501	2.88
23	A'	423	405	1.08
24	A'	367	351	5.78
25	A'	230	220	4.81
26	A"	3082	2949	38.50
27	A"	3071	2940	77.25
28	A"	3023	2893	2.64
29	A"	3014	2885	38.53
30	A"	1489	1425	8.23
31	A"	1472	1409	3.37
32	A"	1461	1399	4.78
33	A"	1377	1318	0.77
34	A"	1362	1303	1.32
35	A"	1344	1286	1.42
36	A"	1297	1241	0.60
37	A"	1220	1168	16.72
38	A"	1142	1093	16.23
39	A"	1117	1069	0.47
40	A"	1072	1026	3.12
41	A"	943	902	3.88
42	A"	888	850	0.32
43	A"	799	765	0.11
44	A"	444	425	0.81
45	A"	227	217	0.04

Unscaled Zero Point Vibrational Energy (zpe) 34820.9 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 33327.1 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/cc-pVTZ

A	B	C
0.15213	0.14881	0.08585

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.644	1.310	0.000
H2	0.596	2.399	0.000
H3	1.705	1.044	0.000
C4	-0.009	0.740	1.252
C5	-0.009	0.740	-1.252
C6	-0.009	-0.783	-1.203
C7	-0.009	-0.783	1.203
N8	-0.611	-1.333	0.000
H9	-1.603	-1.133	0.000
H10	0.505	1.090	2.149
H11	0.505	1.090	-2.149
H12	-1.042	1.095	1.319
H13	-1.042	1.095	-1.319
H14	1.024	-1.142	-1.244
H15	1.024	-1.142	1.244
H16	-0.520	-1.201	-2.071
H17	-0.520	-1.201	2.071

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0904	1.0941	1.5226	1.5226	2.5007	2.5007	2.9261	3.3191	2.1652	2.1652	2.1513	2.1513	2.7760	2.7760	3.4561	3.4561
H2	1.0904		1.7513	2.1648	2.1648	3.4555	3.4555	3.9230	4.1607	2.5184	2.5184	2.4748	2.4748	3.7781	3.7781	4.3002	4.3002
H3	1.0941	1.7513		2.1443	2.1443	2.7791	2.7791	3.3193	3.9603	2.4625	2.4625	3.0478	3.0478	2.6062	2.6062	3.7785	3.7785
C4	1.5226	2.1648	2.1443		2.5039	2.8891	1.5239	2.4959	2.7598	1.0916	3.4577	1.0940	2.7935	3.2928	2.1472	3.8817	2.1673
C5	1.5226	2.1648	2.1443	2.5039		1.5239	2.8891	2.4959	2.7598	3.4577	1.0916	2.7935	1.0940	2.1472	3.2928	2.1673	3.8817
C6	2.5007	3.4555	2.7791	2.8891	1.5239		2.4060	1.4536	2.0278	3.8744	2.1605	3.3097	2.1461	1.0944	2.6806	1.0901	3.3396
C7	2.5007	3.4555	2.7791	1.5239	2.8891	2.4060		1.4536	2.0278	2.1605	3.8744	2.1461	3.3097	2.6806	1.0944	3.3396	1.0901
N8	2.9261	3.9230	3.3193	2.4959	2.4959	1.4536	1.4536		1.0122	3.4261	3.4261	2.7966	2.7966	2.0638	2.0638	2.0770	2.0770
H9	3.3191	4.1607	3.9603	2.7598	2.7598	2.0278	2.0278	1.0122		3.7421	3.7421	2.6489	2.6489	2.9072	2.9072	2.3380	2.3380
H10	2.1652	2.5184	2.4625	1.0916	3.4577	3.8744	2.1605	3.4261	3.7421		4.2989	1.7550	3.7977	4.0953	2.4642	4.9098	2.5104
H11	2.1652	2.5184	2.4625	3.4577	1.0916	2.1605	3.8744	3.4261	3.7421	4.2989		3.7977	1.7550	2.4642	4.0953	2.5104	4.9098
H12	2.1513	2.4748	3.0478	1.0940	2.7935	3.3097	2.1461	2.7966	2.6489	1.7550	3.7977		2.6385	3.9804	3.0458	4.1269	2.4707
H13	2.1513	2.4748	3.0478	2.7935	1.0940	2.1461	3.3097	2.7966	2.6489	3.7977	1.7550	2.6385		3.0458	3.9804	2.4707	4.1269
H14	2.7760	3.7781	2.6062	3.2928	2.1472	1.0944	2.6806	2.0638	2.9072	4.0953	2.4642	3.9804	3.0458		2.4888	1.7522	3.6575
H15	2.7760	3.7781	2.6062	2.1472	3.2928	2.6806	1.0944	2.0638	2.9072	2.4642	4.0953	3.0458	3.9804	2.4888		3.6575	1.7522
H16	3.4561	4.3002	3.7785	3.8817	2.1673	1.0901	3.3396	2.0770	2.3380	4.9098	2.5104	4.1269	2.4707	1.7522	3.6575		4.1415
H17	3.4561	4.3002	3.7785	2.1673	3.8817	3.3396	1.0901	2.0770	2.3380	2.5104	4.9098	2.4707	4.1269	3.6575	1.7522	4.1415

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.340	C1	C4	H10	110.755
C1	C4	H12	109.518	C1	C5	C6	110.340
C1	C5	H11	110.755	C1	C5	H13	109.518
H2	C1	H3	106.584	H2	C1	C4	110.796
H2	C1	C5	110.796	H3	C1	C4	108.963
H3	C1	C5	108.963	C4	C1	C5	110.622
C4	C7	N8	113.887	C4	C7	H15	109.083
C4	C7	H17	110.922	C5	C6	N8	113.887
C5	C6	H14	109.083	C5	C6	H16	110.922
C6	C5	H11	110.291	C6	C5	H13	109.021
C6	N8	C7	111.710	C6	N8	H9	109.336
C7	C4	H10	110.291	C7	C4	H12	109.021
C7	N8	H9	109.336	N8	C6	H14	107.345
N8	C6	H16	108.635	N8	C7	H15	107.345
N8	C7	H17	108.635	H10	C4	H12	106.834
H11	C5	H13	106.834	H14	C6	H16	106.662
H15	C7	H17	106.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	H	0.116
3	H	0.119
4	C	-0.233
5	C	-0.233
6	C	-0.164
7	C	-0.164
8	N	-0.212
9	H	0.110
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.111
15	H	0.111
16	H	0.112
17	H	0.112

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

	x	y	z	Total
	-0.250	1.060	0.000	1.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.054	-0.289	0.000
y	-0.289	-43.217	0.000
z	0.000	0.000	-38.044

Traceless
	x	y	z
x	3.576	-0.289	0.000
y	-0.289	-5.668	0.000
z	0.000	0.000	2.092

Polar
3z²-r²	4.184
x²-y²	6.163
xy	-0.289
xz	0.000
yz	0.000

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

	x	y	z
x	8.978	0.301	0.000
y	0.301	9.610	0.000
z	0.000	0.000	10.377

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

	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 (Piperidine)

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)