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 MP2=FULL/6-31G*

	hartrees
Energy at 0K	-251.030878
Energy at 298.15K	-251.045390
Nuclear repulsion energy	259.817656

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 MP2=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3323	0.27
2	A'	3162	2980	57.89
3	A'	3142	2961	23.67
4	A'	3140	2958	28.98
5	A'	3102	2923	12.62
6	A'	3085	2906	24.99
7	A'	2989	2816	117.78
8	A'	1573	1482	3.02
9	A'	1555	1465	6.00
10	A'	1547	1457	7.34
11	A'	1472	1387	3.74
12	A'	1426	1344	0.03
13	A'	1352	1273	0.18
14	A'	1327	1250	3.23
15	A'	1211	1141	6.10
16	A'	1100	1037	8.92
17	A'	1086	1023	6.59
18	A'	946	891	3.27
19	A'	908	855	17.67
20	A'	859	810	1.68
21	A'	816	769	79.75
22	A'	563	531	19.63
23	A'	440	414	7.79
24	A'	422	398	1.41
25	A'	259	244	1.71
26	A"	3158	2976	9.59
27	A"	3139	2958	62.07
28	A"	3102	2923	29.08
29	A"	2987	2814	22.63
30	A"	1561	1470	0.19
31	A"	1538	1449	1.71
32	A"	1516	1428	3.59
33	A"	1430	1347	0.20
34	A"	1405	1324	18.93
35	A"	1388	1308	14.93
36	A"	1333	1256	2.26
37	A"	1221	1150	7.68
38	A"	1203	1134	6.49
39	A"	1186	1117	6.80
40	A"	1105	1041	2.77
41	A"	1013	954	0.89
42	A"	919	866	0.26
43	A"	848	799	0.25
44	A"	457	431	0.94
45	A"	264	248	0.55

Unscaled Zero Point Vibrational Energy (zpe) 35888.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 33814.3 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 MP2=FULL/6-31G*

A	B	C
0.15214	0.14921	0.08564

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.644	1.317	0.000
H2	0.592	2.412	0.000
H3	1.710	1.051	0.000
C4	-0.012	0.746	1.255
C5	-0.012	0.746	-1.255
C6	-0.012	-0.776	-1.205
C7	-0.012	-0.776	1.205
N8	-0.715	-1.213	0.000
H9	-0.785	-2.231	0.000
H10	0.507	1.092	2.156
H11	0.507	1.092	-2.156
H12	-1.051	1.090	1.318
H13	-1.051	1.090	-1.318
H14	1.034	-1.136	-1.239
H15	1.034	-1.136	1.239
H16	-0.530	-1.189	-2.078
H17	-0.530	-1.189	2.078

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0959	1.0986	1.5273	1.5273	2.5028	2.5028	2.8723	3.8246	2.1725	2.1725	2.1595	2.1595	2.7756	2.7756	3.4604	3.4604
H2	1.0959		1.7610	2.1715	2.1715	3.4610	3.4610	3.8534	4.8422	2.5297	2.5297	2.4871	2.4871	3.7837	3.7837	4.3058	4.3058
H3	1.0986	1.7610		2.1531	2.1531	2.7853	2.7853	3.3181	4.1224	2.4695	2.4695	3.0600	3.0600	2.6030	2.6030	3.7884	3.7884
C4	1.5273	2.1715	2.1531		2.5105	2.8930	1.5229	2.4307	3.3216	1.0964	3.4684	1.0958	2.7964	3.2951	2.1536	3.8884	2.1653
C5	1.5273	2.1715	2.1531	2.5105		1.5229	2.8930	2.4307	3.3216	3.4684	1.0964	2.7964	1.0958	2.1536	3.2951	2.1653	3.8884
C6	2.5028	3.4610	2.7853	2.8930	1.5229		2.4100	1.4618	2.0407	3.8806	2.1598	3.3055	2.1382	1.1073	2.6826	1.0952	3.3486
C7	2.5028	3.4610	2.7853	1.5229	2.8930	2.4100		1.4618	2.0407	2.1598	3.8806	2.1382	3.3055	2.6826	1.1073	3.3486	1.0952
N8	2.8723	3.8534	3.3181	2.4307	2.4307	1.4618	1.4618		1.0198	3.3851	3.3851	2.6747	2.6747	2.1448	2.1448	2.0859	2.0859
H9	3.8246	4.8422	4.1224	3.3216	3.3216	2.0407	2.0407	1.0198		4.1665	4.1665	3.5823	3.5823	2.4577	2.4577	2.3380	2.3380
H10	2.1725	2.5297	2.4695	1.0964	3.4684	3.8806	2.1598	3.3851	4.1665		4.3129	1.7696	3.8082	4.0949	2.4665	4.9199	2.5069
H11	2.1725	2.5297	2.4695	3.4684	1.0964	2.1598	3.8806	3.3851	4.1665	4.3129		3.8082	1.7696	2.4665	4.0949	2.5069	4.9199
H12	2.1595	2.4871	3.0600	1.0958	2.7964	3.3055	2.1382	2.6747	3.5823	1.7696	3.8082		2.6366	3.9799	3.0509	4.1226	2.4577
H13	2.1595	2.4871	3.0600	2.7964	1.0958	2.1382	3.3055	2.6747	3.5823	3.8082	1.7696	2.6366		3.0509	3.9799	2.4577	4.1226
H14	2.7756	3.7837	2.6030	3.2951	2.1536	1.1073	2.6826	2.1448	2.4577	4.0949	2.4665	3.9799	3.0509		2.4773	1.7754	3.6668
H15	2.7756	3.7837	2.6030	2.1536	3.2951	2.6826	1.1073	2.1448	2.4577	2.4665	4.0949	3.0509	3.9799	2.4773		3.6668	1.7754
H16	3.4604	4.3058	3.7884	3.8884	2.1653	1.0952	3.3486	2.0859	2.3380	4.9199	2.5069	4.1226	2.4577	1.7754	3.6668		4.1551
H17	3.4604	4.3058	3.7884	2.1653	3.8884	3.3486	1.0952	2.0859	2.3380	2.5069	4.9199	2.4577	4.1226	3.6668	1.7754	4.1551

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.274	C1	C4	H10	110.721
C1	C4	H12	109.731	C1	C5	C6	110.274
C1	C5	H11	110.721	C1	C5	H13	109.731
H2	C1	H3	106.730	H2	C1	C4	110.666
H2	C1	C5	110.666	H3	C1	C4	109.068
H3	C1	C5	109.068	C4	C1	C5	110.542
C4	C7	N8	109.037	C4	C7	H15	108.905
C4	C7	H17	110.531	C5	C6	N8	109.037
C5	C6	H14	108.905	C5	C6	H16	110.531
C6	C5	H11	110.022	C6	C5	H13	108.370
C6	N8	C7	111.038	C6	N8	H9	109.341
C7	C4	H10	110.022	C7	C4	H12	108.370
C7	N8	H9	109.341	N8	C6	H14	112.461
N8	C6	H16	108.476	N8	C7	H15	112.461
N8	C7	H17	108.476	H10	C4	H12	107.654
H11	C5	H13	107.654	H14	C6	H16	107.427
H15	C7	H17	107.427

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-251.029924
Energy at 298.15K	-251.044389
Nuclear repulsion energy	259.233841

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 MP2=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3301	0.40
2	A'	3153	2971	69.88
3	A'	3145	2963	30.25
4	A'	3136	2954	25.89
5	A'	3090	2912	37.22
6	A'	3085	2907	20.05
7	A'	3082	2904	22.84
8	A'	1565	1475	2.79
9	A'	1551	1461	12.76
10	A'	1546	1457	1.64
11	A'	1438	1355	4.04
12	A'	1427	1345	0.90
13	A'	1378	1298	0.21
14	A'	1322	1246	10.15
15	A'	1235	1164	4.29
16	A'	1086	1023	0.64
17	A'	1052	991	9.04
18	A'	961	905	20.94
19	A'	895	843	40.12
20	A'	851	802	1.93
21	A'	813	766	92.18
22	A'	570	537	2.00
23	A'	444	418	1.04
24	A'	411	387	5.92
25	A'	253	238	4.99
26	A"	3151	2969	18.45
27	A"	3136	2955	53.57
28	A"	3088	2909	17.98
29	A"	3080	2902	30.92
30	A"	1545	1456	3.35
31	A"	1545	1455	2.75
32	A"	1517	1429	10.40
33	A"	1427	1344	0.28
34	A"	1414	1332	1.78
35	A"	1387	1307	1.31
36	A"	1338	1260	0.66
37	A"	1255	1182	12.66
38	A"	1176	1108	15.06
39	A"	1150	1084	2.01
40	A"	1104	1040	3.86
41	A"	980	924	5.74
42	A"	911	859	0.03
43	A"	835	786	0.06
44	A"	461	435	0.98
45	A"	251	236	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35870.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 33797.3 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 MP2=FULL/6-31G*

A	B	C
0.15101	0.14734	0.08515

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.649	1.314	0.000
H2	0.599	2.409	0.000
H3	1.715	1.048	0.000
C4	-0.008	0.743	1.255
C5	-0.008	0.743	-1.255
C6	-0.008	-0.785	-1.208
C7	-0.008	-0.785	1.208
N8	-0.618	-1.344	0.000
H9	-1.612	-1.106	0.000
H10	0.505	1.096	2.159
H11	0.505	1.096	-2.159
H12	-1.046	1.099	1.319
H13	-1.046	1.099	-1.319
H14	1.027	-1.150	-1.246
H15	1.027	-1.150	1.246
H16	-0.525	-1.204	-2.079
H17	-0.525	-1.204	2.079

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0959	1.0984	1.5277	1.5277	2.5100	2.5100	2.9451	3.3120	2.1745	2.1745	2.1580	2.1580	2.7872	2.7872	3.4701	3.4701
H2	1.0959		1.7603	2.1723	2.1723	3.4686	3.4686	3.9456	4.1523	2.5284	2.5284	2.4817	2.4817	3.7952	3.7952	4.3172	4.3172
H3	1.0984	1.7603		2.1533	2.1533	2.7907	2.7907	3.3413	3.9628	2.4751	2.4751	3.0595	3.0595	2.6185	2.6185	3.7959	3.7959
C4	1.5277	2.1723	2.1533		2.5105	2.8992	1.5290	2.5110	2.7508	1.0971	3.4702	1.0986	2.7977	3.3034	2.1575	3.8953	2.1764
C5	1.5277	2.1723	2.1533	2.5105		1.5290	2.8992	2.5110	2.7508	3.4702	1.0971	2.7977	1.0986	2.1575	3.3034	2.1764	3.8953
C6	2.5100	3.4686	2.7907	2.8992	1.5290		2.4168	1.4646	2.0334	3.8908	2.1690	3.3183	2.1535	1.0980	2.6888	1.0955	3.3536
C7	2.5100	3.4686	2.7907	1.5290	2.8992	2.4168		1.4646	2.0334	2.1690	3.8908	2.1535	3.3183	2.6888	1.0980	3.3536	1.0955
N8	2.9451	3.9456	3.3413	2.5110	2.5110	1.4646	1.4646		1.0217	3.4460	3.4460	2.8088	2.8088	2.0729	2.0729	2.0853	2.0853
H9	3.3120	4.1523	3.9628	2.7508	2.7508	2.0334	2.0334	1.0217		3.7400	3.7400	2.6306	2.6306	2.9184	2.9184	2.3474	2.3474
H10	2.1745	2.5284	2.4751	1.0971	3.4702	3.8908	2.1690	3.4460	3.7400		4.3173	1.7633	3.8071	4.1122	2.4798	4.9300	2.5214
H11	2.1745	2.5284	2.4751	3.4702	1.0971	2.1690	3.8908	3.4460	3.7400	4.3173		3.8071	1.7633	2.4798	4.1122	2.5214	4.9300
H12	2.1580	2.4817	3.0595	1.0986	2.7977	3.3183	2.1535	2.8088	2.6306	1.7633	3.8071		2.6371	3.9912	3.0589	4.1369	2.4802
H13	2.1580	2.4817	3.0595	2.7977	1.0986	2.1535	3.3183	2.8088	2.6306	3.8071	1.7633	2.6371		3.0589	3.9912	2.4802	4.1369
H14	2.7872	3.7952	2.6185	3.3034	2.1575	1.0980	2.6888	2.0729	2.9184	4.1122	2.4798	3.9912	3.0589		2.4926	1.7619	3.6696
H15	2.7872	3.7952	2.6185	2.1575	3.3034	2.6888	1.0980	2.0729	2.9184	2.4798	4.1122	3.0589	3.9912	2.4926		3.6696	1.7619
H16	3.4701	4.3172	3.7959	3.8953	2.1764	1.0955	3.3536	2.0853	2.3474	4.9300	2.5214	4.1369	2.4802	1.7619	3.6696		4.1571
H17	3.4701	4.3172	3.7959	2.1764	3.8953	3.3536	1.0955	2.0853	2.3474	2.5214	4.9300	2.4802	4.1369	3.6696	1.7619	4.1571

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.399	C1	C4	H10	110.811
C1	C4	H12	109.424	C1	C5	C6	110.399
C1	C5	H11	110.811	C1	C5	H13	109.424
H2	C1	H3	106.683	H2	C1	C4	110.712
H2	C1	C5	110.712	H3	C1	C4	109.063
H3	C1	C5	109.063	C4	C1	C5	110.505
C4	C7	N8	114.007	C4	C7	H15	109.332
C4	C7	H17	110.973	C5	C6	N8	114.007
C5	C6	H14	109.332	C5	C6	H16	110.973
C6	C5	H11	110.287	C6	C5	H13	108.984
C6	N8	C7	111.195	C6	N8	H9	108.425
C7	C4	H10	110.287	C7	C4	H12	108.984
C7	N8	H9	108.425	N8	C6	H14	107.112
N8	C6	H16	108.226	N8	C7	H15	107.112
N8	C7	H17	108.226	H10	C4	H12	106.849
H11	C5	H13	106.849	H14	C6	H16	106.884
H15	C7	H17	106.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2=FULL/6-31G*

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: MP2=FULL/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)