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/CEP-121G

	hartrees
Energy at 0K	-43.968715
Energy at 298.15K	-43.982938
Nuclear repulsion energy	142.670090

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3385	3.39
2	A'	3052	2978	120.59
3	A'	3041	2968	11.32
4	A'	3026	2954	64.76
5	A'	2977	2906	22.07
6	A'	2954	2883	41.05
7	A'	2868	2800	171.09
8	A'	1527	1490	3.01
9	A'	1509	1472	5.15
10	A'	1506	1470	6.25
11	A'	1427	1393	4.03
12	A'	1392	1358	0.12
13	A'	1293	1262	0.29
14	A'	1276	1246	1.74
15	A'	1189	1160	3.70
16	A'	1058	1033	9.96
17	A'	1047	1022	2.88
18	A'	890	869	5.85
19	A'	853	832	3.76
20	A'	806	786	1.20
21	A'	709	692	110.16
22	A'	519	507	32.16
23	A'	403	394	14.77
24	A'	365	356	1.81
25	A'	234	229	2.19
26	A"	3045	2972	0.05
27	A"	3038	2965	105.10
28	A"	2976	2904	61.04
29	A"	2865	2796	32.24
30	A"	1517	1480	0.12
31	A"	1499	1463	0.49
32	A"	1492	1456	2.92
33	A"	1388	1354	5.06
34	A"	1377	1344	1.52
35	A"	1351	1318	23.64
36	A"	1279	1249	2.20
37	A"	1176	1148	4.39
38	A"	1160	1132	13.27
39	A"	1119	1092	9.34
40	A"	1069	1043	4.49
41	A"	973	950	0.49
42	A"	871	851	0.59
43	A"	811	792	0.79
44	A"	435	425	1.09
45	A"	243	237	0.43

Unscaled Zero Point Vibrational Energy (zpe) 34536.8 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 33707.9 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 MP2/CEP-121G

A	B	C
0.14417	0.14321	0.08158

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.667	1.341	0.000
H2	0.631	2.445	0.000
H3	1.736	1.044	0.000
C4	-0.019	0.769	1.289
C5	-0.019	0.769	-1.289
C6	-0.019	-0.791	-1.249
C7	-0.019	-0.791	1.249
N8	-0.729	-1.236	0.000
H9	-0.923	-2.243	0.000
H10	0.504	1.125	2.196
H11	0.504	1.125	-2.196
H12	-1.068	1.112	1.336
H13	-1.068	1.112	-1.336
H14	1.036	-1.158	-1.283
H15	1.036	-1.158	1.283
H16	-0.558	-1.207	-2.117
H17	-0.558	-1.207	2.117

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1052	1.1092	1.5679	1.5679	2.5643	2.5643	2.9305	3.9205	2.2126	2.2126	2.2023	2.2023	2.8326	2.8326	3.5313	3.5313
H2	1.1052		1.7844	2.2120	2.2120	3.5296	3.5296	3.9243	4.9390	2.5656	2.5656	2.5400	2.5400	3.8460	3.8460	4.3853	4.3853
H3	1.1092	1.7844		2.1947	2.1947	2.8301	2.8301	3.3580	4.2280	2.5192	2.5192	3.1074	3.1074	2.6428	2.6428	3.8483	3.8483
C4	1.5679	2.2120	2.1947		2.5772	2.9787	1.5610	2.4868	3.3984	1.1061	3.5415	1.1052	2.8472	3.3818	2.1968	3.9736	2.2090
C5	1.5679	2.2120	2.1947	2.5772		1.5610	2.9787	2.4868	3.3984	3.5415	1.1061	2.8472	1.1052	2.1968	3.3818	2.2090	3.9736
C6	2.5643	3.5296	2.8301	2.9787	1.5610		2.4972	1.5036	2.1173	3.9762	2.2006	3.3768	2.1752	1.1174	2.7667	1.1028	3.4333
C7	2.5643	3.5296	2.8301	1.5610	2.9787	2.4972		1.5036	2.1173	2.2006	3.9762	2.1752	3.3768	2.7667	1.1174	3.4333	1.1028
N8	2.9305	3.9243	3.3580	2.4868	2.4868	1.5036	1.5036		1.0255	3.4518	3.4518	2.7223	2.7223	2.1832	2.1832	2.1237	2.1237
H9	3.9205	4.9390	4.2280	3.3984	3.3984	2.1173	2.1173	1.0255		4.2661	4.2661	3.6137	3.6137	2.5807	2.5807	2.3848	2.3848
H10	2.2126	2.5656	2.5192	1.1061	3.5415	3.9762	2.2006	3.4518	4.2661		4.3919	1.7927	3.8661	4.1944	2.5154	5.0161	2.5631
H11	2.2126	2.5656	2.5192	3.5415	1.1061	2.2006	3.9762	3.4518	4.2661	4.3919		3.8661	1.7927	2.5154	4.1944	2.5631	5.0161
H12	2.2023	2.5400	3.1074	1.1052	2.8472	3.3768	2.1752	2.7223	3.6137	1.7927	3.8661		2.6715	4.0542	3.0957	4.1899	2.4992
H13	2.2023	2.5400	3.1074	2.8472	1.1052	2.1752	3.3768	2.7223	3.6137	3.8661	1.7927	2.6715		3.0957	4.0542	2.4992	4.1899
H14	2.8326	3.8460	2.6428	3.3818	2.1968	1.1174	2.7667	2.1832	2.5807	4.1944	2.5154	4.0542	3.0957		2.5651	1.7996	3.7547
H15	2.8326	3.8460	2.6428	2.1968	3.3818	2.7667	1.1174	2.1832	2.5807	2.5154	4.1944	3.0957	4.0542	2.5651		3.7547	1.7996
H16	3.5313	4.3853	3.8483	3.9736	2.2090	1.1028	3.4333	2.1237	2.3848	5.0161	2.5631	4.1899	2.4992	1.7996	3.7547		4.2333
H17	3.5313	4.3853	3.8483	2.2090	3.9736	3.4333	1.1028	2.1237	2.3848	2.5631	5.0161	2.4992	4.1899	3.7547	1.7996	4.2333

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.087	C1	C4	H10	110.484
C1	C4	H12	109.739	C1	C5	C6	110.087
C1	C5	H11	110.484	C1	C5	H13	109.739
H2	C1	H3	107.375	H2	C1	C4	110.492
H2	C1	C5	110.492	H3	C1	C4	108.927
H3	C1	C5	108.927	C4	C1	C5	110.546
C4	C7	N8	108.467	C4	C7	H15	109.088
C4	C7	H17	110.872	C5	C6	N8	108.467
C5	C6	H14	109.088	C5	C6	H16	110.872
C6	C5	H11	110.027	C6	C5	H13	108.125
C6	N8	C7	112.289	C6	N8	H9	112.308
C7	C4	H10	110.027	C7	C4	H12	108.125
C7	N8	H9	112.308	N8	C6	H14	111.974
N8	C6	H16	108.155	N8	C7	H15	111.974
N8	C7	H17	108.155	H10	C4	H12	108.326
H11	C5	H13	108.326	H14	C6	H16	108.298
H15	C7	H17	108.298

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-43.966632
Energy at 298.15K	-43.980786
Nuclear repulsion energy	142.356698

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3363	4.70
2	A'	3056	2982	86.90
3	A'	3032	2959	78.25
4	A'	3021	2948	55.46
5	A'	2975	2904	43.00
6	A'	2957	2886	33.57
7	A'	2952	2881	46.82
8	A'	1520	1483	3.81
9	A'	1509	1473	9.00
10	A'	1500	1464	2.56
11	A'	1403	1370	3.89
12	A'	1382	1349	0.94
13	A'	1329	1297	0.20
14	A'	1270	1239	6.69
15	A'	1215	1186	3.49
16	A'	1048	1023	1.61
17	A'	1009	985	7.06
18	A'	897	875	11.87
19	A'	840	820	16.16
20	A'	797	777	5.90
21	A'	686	670	163.61
22	A'	537	525	5.24
23	A'	418	408	1.62
24	A'	352	344	8.90
25	A'	222	217	7.28
26	A"	3052	2979	35.96
27	A"	3020	2948	81.55
28	A"	2972	2900	34.27
29	A"	2953	2882	43.34
30	A"	1510	1473	1.63
31	A"	1498	1462	6.78
32	A"	1486	1451	5.13
33	A"	1394	1360	2.86
34	A"	1375	1342	0.73
35	A"	1365	1332	1.09
36	A"	1290	1259	0.78
37	A"	1200	1171	14.57
38	A"	1114	1088	0.04
39	A"	1108	1081	15.11
40	A"	1068	1042	7.99
41	A"	946	923	3.61
42	A"	858	838	0.12
43	A"	795	776	0.13
44	A"	430	420	1.07
45	A"	226	220	0.11

Unscaled Zero Point Vibrational Energy (zpe) 34514.5 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 33686.2 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/CEP-121G

A	B	C
0.14307	0.14088	0.08082

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.670	1.342	0.000
H2	0.619	2.447	0.000
H3	1.743	1.060	0.000
C4	-0.010	0.766	1.292
C5	-0.010	0.766	-1.292
C6	-0.010	-0.803	-1.251
C7	-0.010	-0.803	1.251
N8	-0.627	-1.370	0.000
H9	-1.648	-1.253	0.000
H10	0.514	1.125	2.198
H11	0.514	1.125	-2.198
H12	-1.057	1.125	1.346
H13	-1.057	1.125	-1.346
H14	1.033	-1.170	-1.289
H15	1.033	-1.170	1.289
H16	-0.549	-1.223	-2.117
H17	-0.549	-1.223	2.117

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1053	1.1090	1.5691	1.5691	2.5747	2.5747	3.0063	3.4800	2.2144	2.2144	2.2006	2.2006	2.8468	2.8468	3.5425	3.5425
H2	1.1053		1.7849	2.2103	2.2103	3.5380	3.5380	4.0143	4.3387	2.5671	2.5671	2.5229	2.5229	3.8615	3.8615	4.3945	4.3945
H3	1.1090	1.7849		2.1967	2.1967	2.8473	2.8473	3.3940	4.1046	2.5190	2.5190	3.1074	3.1074	2.6715	2.6715	3.8660	3.8660
C4	1.5691	2.2103	2.1967		2.5831	2.9878	1.5696	2.5714	2.9034	1.1068	3.5470	1.1088	2.8602	3.3904	2.1993	3.9832	2.2205
C5	1.5691	2.2103	2.1967	2.5831		1.5696	2.9878	2.5714	2.9034	3.5470	1.1068	2.8602	1.1088	2.1993	3.3904	2.2205	3.9832
C6	2.5747	3.5380	2.8473	2.9878	1.5696		2.5022	1.5058	2.1098	3.9858	2.2105	3.3997	2.1963	1.1065	2.7702	1.1030	3.4365
C7	2.5747	3.5380	2.8473	1.5696	2.9878	2.5022		1.5058	2.1098	2.2105	3.9858	2.1963	3.3997	2.7702	1.1065	3.4365	1.1030
N8	3.0063	4.0143	3.3940	2.5714	2.5714	1.5058	1.5058		1.0276	3.5151	3.5151	2.8674	2.8674	2.1112	2.1112	2.1231	2.1231
H9	3.4800	4.3387	4.1046	2.9034	2.9034	2.1098	2.1098	1.0276		3.8937	3.8937	2.7959	2.7959	2.9760	2.9760	2.3852	2.3852
H10	2.2144	2.5671	2.5190	1.1068	3.5470	3.9858	2.2105	3.5151	3.8937		4.3964	1.7880	3.8767	4.2063	2.5221	5.0261	2.5788
H11	2.2144	2.5671	2.5190	3.5470	1.1068	2.2105	3.9858	3.5151	3.8937	4.3964		3.8767	1.7880	2.5221	4.2063	2.5788	5.0261
H12	2.2006	2.5229	3.1074	1.1088	2.8602	3.3997	2.1963	2.8674	2.7959	1.7880	3.8767		2.6912	4.0718	3.1052	4.2146	2.5239
H13	2.2006	2.5229	3.1074	2.8602	1.1088	2.1963	3.3997	2.8674	2.7959	3.8767	1.7880	2.6912		3.1052	4.0718	2.5239	4.2146
H14	2.8468	3.8615	2.6715	3.3904	2.1993	1.1065	2.7702	2.1112	2.9760	4.2063	2.5221	4.0718	3.1052		2.5776	1.7864	3.7554
H15	2.8468	3.8615	2.6715	2.1993	3.3904	2.7702	1.1065	2.1112	2.9760	2.5221	4.2063	3.1052	4.0718	2.5776		3.7554	1.7864
H16	3.5425	4.3945	3.8660	3.9832	2.2205	1.1030	3.4365	2.1231	2.3852	5.0261	2.5788	4.2146	2.5239	1.7864	3.7554		4.2333
H17	3.5425	4.3945	3.8660	2.2205	3.9832	3.4365	1.1030	2.1231	2.3852	2.5788	5.0261	2.5239	4.2146	3.7554	1.7864	4.2333

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.230	C1	C4	H10	110.502
C1	C4	H12	109.314	C1	C5	C6	110.230
C1	C5	H11	110.502	C1	C5	H13	109.314
H2	C1	H3	107.423	H2	C1	C4	110.269
H2	C1	C5	110.269	H3	C1	C4	109.005
H3	C1	C5	109.005	C4	C1	C5	110.789
C4	C7	N8	113.444	C4	C7	H15	109.317
C4	C7	H17	111.171	C5	C6	N8	113.444
C5	C6	H14	109.317	C5	C6	H16	111.171
C6	C5	H11	110.165	C6	C5	H13	108.960
C6	N8	C7	112.370	C6	N8	H9	111.371
C7	C4	H10	110.165	C7	C4	H12	108.960
C7	N8	H9	111.371	N8	C6	H14	106.836
N8	C6	H16	107.944	N8	C7	H15	106.836
N8	C7	H17	107.944	H10	C4	H12	107.612
H11	C5	H13	107.612	H14	C6	H16	107.898
H15	C7	H17	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)