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	hartrees
Energy at 0K	-249.397126
Energy at 298.15K	-249.404976
HF Energy	-249.397126
Nuclear repulsion energy	223.116513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3169	1.15
2	A	3207	3160	7.21
3	A	3195	3149	5.56
4	A	3186	3140	2.25
5	A	3080	3036	14.72
6	A	3047	3003	24.00
7	A	2977	2934	72.47
8	A	1515	1493	0.58
9	A	1501	1479	25.44
10	A	1485	1464	5.91
11	A	1463	1442	11.74
12	A	1422	1401	16.05
13	A	1389	1369	3.39
14	A	1357	1337	0.09
15	A	1289	1270	41.59
16	A	1268	1249	0.08
17	A	1121	1105	5.60
18	A	1088	1072	27.35
19	A	1085	1069	11.43
20	A	1069	1054	0.47
21	A	1039	1024	8.16
22	A	973	959	10.69
23	A	883	870	0.00
24	A	831	819	0.21
25	A	766	755	0.05
26	A	690	680	116.93
27	A	661	652	6.99
28	A	638	629	0.00
29	A	610	601	0.01
30	A	599	590	7.01
31	A	355	350	0.66
32	A	179	177	3.17
33	A	81	80	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.076	0.000	0.029
H2	2.467	-0.887	-0.478
H3	2.467	0.888	-0.477
H4	2.427	-0.000	1.069
C5	-1.493	0.712	0.017
H6	-2.359	1.362	0.025
C7	-1.493	-0.712	0.017
H8	-2.359	-1.362	0.025
C9	-0.174	-1.124	-0.016
H10	0.265	-2.112	-0.025
C11	-0.174	1.124	-0.016
H12	0.265	2.112	-0.025
N13	0.625	0.000	-0.044

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0938	1.0938	1.0977	3.6401	4.6394	3.6401	4.6394	2.5156	2.7833	2.5156	2.7833	1.4527
H2	1.0938		1.7753	1.7833	4.2995	5.3475	3.9947	4.8747	2.6909	2.5600	3.3514	3.7487	2.0895
H3	1.0938	1.7753		1.7833	3.9946	4.8746	4.2996	5.3476	3.3515	3.7488	2.6908	2.5598	2.0895
H4	1.0977	1.7833	1.7833		4.1211	5.0840	4.1210	5.0838	3.0336	3.2143	3.0338	3.2147	2.1174
C5	3.6401	4.2995	3.9946	4.1211		1.0819	1.4244	2.2471	2.2616	3.3273	1.3829	2.2480	2.2362
H6	4.6394	5.3475	4.8746	5.0840	1.0819		2.2471	2.7232	3.3098	4.3536	2.1983	2.7293	3.2809
C7	3.6401	3.9947	4.2996	4.1210	1.4244	2.2471		1.0819	1.3829	2.2480	2.2616	3.3273	2.2362
H8	4.6394	4.8747	5.3476	5.0838	2.2471	2.7232	1.0819		2.1983	2.7293	3.3098	4.3536	3.2809
C9	2.5156	2.6909	3.3515	3.0336	2.2616	3.3098	1.3829	2.1983		1.0812	2.2482	3.2660	1.3795
H10	2.7833	2.5600	3.7488	3.2143	3.3273	4.3536	2.2480	2.7293	1.0812		3.2660	4.2247	2.1430
C11	2.5156	3.3514	2.6908	3.0338	1.3829	2.1983	2.2616	3.3098	2.2482	3.2660		1.0812	1.3795
H12	2.7833	3.7487	2.5598	3.2147	2.2480	2.7293	3.3273	4.3536	3.2660	4.2247	1.0812		2.1430
N13	1.4527	2.0895	2.0895	2.1174	2.2362	3.2809	2.2362	3.2809	1.3795	2.1430	1.3795	2.1430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.280	C1	N13	C11	125.281
H2	C1	H3	108.494	H2	C1	H4	108.929
H2	C1	N13	109.475	H3	C1	H4	108.929
H3	C1	N13	109.474	H4	C1	N13	111.486
C5	C7	H8	126.887	C5	C7	C9	107.330
C5	C11	H12	131.262	C5	C11	N13	108.096
H6	C5	C7	126.887	H6	C5	C11	125.777
C7	C5	C11	107.330	C7	C9	H10	131.262
C7	C9	N13	108.096	H8	C7	C9	125.777
C9	N13	C11	109.145	H10	C9	N13	120.642
H12	C11	N13	120.642

All results from a given calculation for C₅H₇N (1H-Pyrrole, 1-methyl-)

using model chemistry: B97D3/TZVP

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
1	C	-0.245
2	H	0.126
3	H	0.126
4	H	0.135
5	C	-0.101
6	H	0.090
7	C	-0.101
8	H	0.090
9	C	-0.148
10	H	0.090
11	C	-0.148
12	H	0.090
13	N	-0.006

	x	y	z	Total
	2.175	0.000	0.011	2.175
CHELPG
AIM
ESP

	x	y	z
x	11.723	-0.000	0.087
y	-0.000	10.231	0.000
z	0.087	0.000	6.307

<r²>	144.131
(<r²>)^1/2	12.005

All results from a given calculation for C5H7N (1H-Pyrrole, 1-methyl-)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₇N (1H-Pyrrole, 1-methyl-)