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	hartrees
Energy at 0K	-211.422135
Energy at 298.15K	-211.433462
Nuclear repulsion energy	188.381707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3466	3344	0.99
2	A	3141	3031	43.74
3	A	3125	3015	17.11
4	A	3091	2982	35.85
5	A	3078	2970	3.49
6	A	3077	2969	48.03
7	A	3055	2948	46.17
8	A	2996	2891	74.61
9	A	2936	2833	97.58
10	A	1595	1539	1.68
11	A	1576	1521	4.20
12	A	1552	1498	3.80
13	A	1539	1485	4.50
14	A	1463	1412	3.42
15	A	1407	1357	0.28
16	A	1376	1328	1.58
17	A	1360	1313	3.07
18	A	1328	1281	20.31
19	A	1270	1226	2.91
20	A	1267	1223	5.90
21	A	1215	1173	2.89
22	A	1198	1156	0.36
23	A	1150	1110	13.88
24	A	1092	1053	16.44
25	A	1061	1024	2.76
26	A	1005	970	3.39
27	A	925	893	1.59
28	A	918	886	0.84
29	A	897	866	1.59
30	A	884	853	2.81
31	A	836	807	0.78
32	A	756	730	31.89
33	A	592	572	2.69
34	A	497	479	115.48
35	A	271	261	1.77
36	A	47	45	2.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	-1.219	-0.227
H2	0.208	-2.155	0.163
C3	1.261	-0.315	-0.020
C4	-1.144	-0.521	0.221
C5	0.636	1.108	0.158
C6	-0.857	0.925	-0.236
H7	1.855	-0.576	0.869
H8	-1.304	-0.535	1.315
H9	1.922	-0.355	-0.894
H10	-2.027	-0.945	-0.267
H11	1.140	1.858	-0.457
H12	-0.969	0.985	-1.322
H13	0.703	1.415	1.206
H14	-1.510	1.658	0.243

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0215	1.4966	1.4837	2.4213	2.3414	2.1785	2.1860	2.1353	2.1313	3.2600	2.6771	3.0614	3.3235
H2	1.0215		2.1274	2.1216	3.2904	3.2825	2.3886	2.4972	2.7004	2.5778	4.1656	3.6671	3.7519	4.1830
C3	1.4966	2.1274		2.4261	1.5645	2.4636	1.1006	2.9003	1.0958	3.3573	2.2199	2.8913	2.1934	3.4126
C4	1.4837	2.1216	2.4261		2.4137	1.5430	3.0693	1.1060	3.2664	1.0947	3.3669	2.1633	2.8512	2.2097
C5	2.4213	3.2904	1.5645	2.4137		1.5545	2.1971	2.7936	2.2128	3.3894	1.0929	2.1866	1.0950	2.2176
C6	2.3414	3.2825	2.4636	1.5430	1.5545		3.2905	2.1767	3.1286	2.2061	2.2151	1.0939	2.1798	1.0931
H7	2.1785	2.3886	1.1006	3.0693	2.1971	3.2905		3.1910	1.7776	4.0624	2.8622	3.9005	2.3253	4.0879
H8	2.1860	2.4972	2.9003	1.1060	2.7936	2.1767	3.1910		3.9136	1.7878	3.8526	3.0627	2.8003	2.4502
H9	2.1353	2.7004	1.0958	3.2664	2.2128	3.1286	1.7776	3.9136		4.0415	2.3866	3.2145	3.0048	4.1380
H10	2.1313	2.5778	3.3573	1.0947	3.3894	2.2061	4.0624	1.7878	4.0415		4.2336	2.4407	3.8980	2.7027
H11	3.2600	4.1656	2.2199	3.3669	1.0929	2.2151	2.8622	3.8526	2.3866	4.2336		2.4410	1.7763	2.7488
H12	2.6771	3.6671	2.8913	2.1633	2.1866	1.0939	3.9005	3.0627	3.2145	2.4407	2.4410		3.0616	1.7882
H13	3.0614	3.7519	2.1934	2.8512	1.0950	2.1798	2.3253	2.8003	3.0048	3.8980	1.7763	3.0616		2.4256
H14	3.3235	4.1830	3.4126	2.2097	2.2176	1.0931	4.0879	2.4502	4.1380	2.7027	2.7488	1.7882	2.4256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	104.538	N1	C3	H7	113.141
N1	C3	H9	109.947	N1	C4	C6	101.335
N1	C4	H8	114.370	N1	C4	H10	110.601
H2	N1	C3	113.978	H2	N1	C4	114.488
C3	N1	C4	108.990	C3	C5	C6	104.345
C3	C5	H11	112.086	C3	C5	H13	109.870
C4	C6	C5	102.380	C4	C6	H12	109.052
C4	C6	H14	112.794	C5	C3	H7	109.830
C5	C3	H9	111.348	C5	C6	H12	110.085
C5	C6	H14	112.601	C6	C4	H8	109.397
C6	C4	H10	112.403	C6	C5	H11	112.420
C6	C5	H13	109.490	H7	C3	H9	108.059
H8	C4	H10	108.660	H11	C5	H13	108.561
H12	C6	H14	109.696

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/3-21G

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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Number	Element	Mulliken	ESP
1	N	-0.572	0.129
2	H	0.266	0.080
3	C	-0.202	-0.122
4	C	-0.205	-0.159
5	C	-0.400	-0.668
6	C	-0.376	0.023
7	H	0.168	0.036
8	H	0.157	0.035
9	H	0.193	0.049
10	H	0.194	0.076
11	H	0.194	0.051
12	H	0.206	0.081
13	H	0.193	0.057
14	H	0.184	0.334

	x	y	z	Total
	0.096	0.149	1.055	1.070
CHELPG
AIM
ESP	0.004	-0.141	0.991	1.001

	x	y	z
x	7.187	-0.000	-0.000
y	-0.000	6.720	0.017
z	-0.000	0.017	5.911

<r²>	110.839
(<r²>)^1/2	10.528

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)