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	hartrees
Energy at 0K	-249.475326
Energy at 298.15K	-249.483400
HF Energy	-249.475326
Nuclear repulsion energy	224.656701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	3144	0.14
2	A	3285	3138	2.73
3	A	3271	3124	2.79
4	A	3260	3113	2.62
5	A	3166	3024	11.11
6	A	3137	2995	17.52
7	A	3061	2924	54.65
8	A	1579	1508	0.37
9	A	1568	1498	48.43
10	A	1524	1456	7.38
11	A	1501	1433	11.05
12	A	1467	1401	10.19
13	A	1440	1375	4.59
14	A	1428	1364	0.52
15	A	1346	1285	41.91
16	A	1307	1248	0.20
17	A	1150	1098	2.77
18	A	1124	1074	31.30
19	A	1116	1066	10.07
20	A	1087	1039	0.05
21	A	1074	1025	10.15
22	A	993	949	10.25
23	A	906	865	0.11
24	A	898	857	0.05
25	A	847	808	0.14
26	A	739	705	123.01
27	A	702	671	0.03
28	A	688	657	5.47
29	A	635	606	0.00
30	A	623	595	13.31
31	A	367	350	0.67
32	A	190	181	3.28
33	A	86	82	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.063	0.000	0.028
H2	2.452	-0.883	-0.477
H3	2.452	0.884	-0.476
H4	2.411	-0.000	1.063
C5	-1.482	0.707	0.017
H6	-2.343	1.356	0.026
C7	-1.482	-0.707	0.017
H8	-2.343	-1.356	0.026
C9	-0.173	-1.113	-0.016
H10	0.263	-2.098	-0.026
C11	-0.173	1.113	-0.016
H12	0.263	2.098	-0.026
N13	0.619	0.000	-0.042

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0893	1.0893	1.0922	3.6155	4.6100	3.6155	4.6100	2.4984	2.7646	2.4984	2.7646	1.4454
H2	1.0893		1.7673	1.7757	4.2728	5.3162	3.9694	4.8445	2.6755	2.5435	3.3303	3.7259	2.0806
H3	1.0893	1.7673		1.7757	3.9693	4.8444	4.2728	5.3163	3.3304	3.7261	2.6754	2.5432	2.0806
H4	1.0922	1.7757	1.7757		4.0932	5.0511	4.0931	5.0510	3.0134	3.1935	3.0136	3.1940	2.1050
C5	3.6155	4.2728	3.9693	4.0932		1.0777	1.4149	2.2360	2.2423	3.3043	1.3708	2.2321	2.2185
H6	4.6100	5.3162	4.8444	5.0511	1.0777		2.2360	2.7128	3.2871	4.3273	2.1835	2.7100	3.2587
C7	3.6155	3.9694	4.2728	4.0931	1.4149	2.2360		1.0777	1.3708	2.2321	2.2423	3.3043	2.2185
H8	4.6100	4.8445	5.3163	5.0510	2.2360	2.7128	1.0777		2.1835	2.7100	3.2871	4.3273	3.2587
C9	2.4984	2.6755	3.3304	3.0134	2.2423	3.2871	1.3708	2.1835		1.0775	2.2255	3.2401	1.3665
H10	2.7646	2.5435	3.7261	3.1935	3.3043	4.3273	2.2321	2.7100	1.0775		3.2401	4.1956	2.1279
C11	2.4984	3.3303	2.6754	3.0136	1.3708	2.1835	2.2423	3.2871	2.2255	3.2401		1.0775	1.3665
H12	2.7646	3.7259	2.5432	3.1940	2.2321	2.7100	3.3043	4.3273	3.2401	4.1956	1.0775		2.1279
N13	1.4454	2.0806	2.0806	2.1050	2.2185	3.2587	2.2185	3.2587	1.3665	2.1279	1.3665	2.1279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.346	C1	N13	C11	125.346
H2	C1	H3	108.426	H2	C1	H4	108.976
H2	C1	N13	109.537	H3	C1	H4	108.976
H3	C1	N13	109.536	H4	C1	N13	111.336
C5	C7	H8	127.025	C5	C7	C9	107.199
C5	C11	H12	131.109	C5	C11	N13	108.280
H6	C5	C7	127.025	H6	C5	C11	125.770
C7	C5	C11	107.199	C7	C9	H10	131.109
C7	C9	N13	108.280	H8	C7	C9	125.770
C9	N13	C11	109.040	H10	C9	N13	120.611
H12	C11	N13	120.611

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

using model chemistry: wB97X-D/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	-0.267
2	H	0.135
3	H	0.135
4	H	0.148
5	C	-0.153
6	H	0.130
7	C	-0.153
8	H	0.130
9	C	-0.178
10	H	0.134
11	C	-0.178
12	H	0.134
13	N	-0.017

	x	y	z	Total
	2.260	0.000	0.010	2.260
CHELPG
AIM
ESP

	x	y	z
x	11.145	-0.000	0.069
y	-0.000	9.797	0.000
z	0.069	0.000	6.185

<r²>	142.369
(<r²>)^1/2	11.932

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

using model chemistry: wB97X-D/TZVP

States and conformations

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