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	hartrees
Energy at 0K	-248.029431
Energy at 298.15K	-248.037505
HF Energy	-248.029431
Nuclear repulsion energy	223.022829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3156	0.59
2	A	3317	3144	2.23
3	A	3304	3132	1.54
4	A	3294	3122	1.77
5	A	3183	3017	8.15
6	A	3158	2993	17.68
7	A	3086	2925	37.36
8	A	1582	1500	12.73
9	A	1567	1485	0.08
10	A	1563	1482	10.29
11	A	1554	1473	32.70
12	A	1485	1408	10.11
13	A	1431	1356	6.17
14	A	1409	1335	0.19
15	A	1338	1268	51.56
16	A	1332	1262	0.02
17	A	1169	1108	5.24
18	A	1135	1076	25.77
19	A	1133	1074	14.21
20	A	1090	1033	2.21
21	A	1080	1023	4.81
22	A	1012	959	13.09
23	A	944	894	0.02
24	A	930	881	0.12
25	A	890	844	0.10
26	A	765	725	115.05
27	A	743	704	0.06
28	A	685	649	5.22
29	A	650	616	0.01
30	A	646	612	26.30
31	A	365	346	1.07
32	A	204	193	6.10
33	A	45	42	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.082	-0.000	0.026
H2	2.469	-0.886	-0.482
H3	2.469	0.886	-0.482
H4	2.435	-0.000	1.062
C5	-1.492	0.713	0.016
H6	-2.355	1.357	0.025
C7	-1.492	-0.713	0.016
H8	-2.355	-1.357	0.025
C9	-0.177	-1.126	-0.016
H10	0.252	-2.114	-0.027
C11	-0.177	1.126	-0.016
H12	0.252	2.114	-0.027
N13	0.623	0.000	-0.036

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0926	1.0926	1.0946	3.6446	4.6396	3.6446	4.6396	2.5243	2.7961	2.5243	2.7961	1.4600
H2	1.0926		1.7726	1.7809	4.3010	5.3442	3.9962	4.8733	2.6974	2.5746	3.3569	3.7577	2.0958
H3	1.0926	1.7726		1.7809	3.9962	4.8732	4.3010	5.3442	3.3570	3.7579	2.6973	2.5743	2.0958
H4	1.0946	1.7809	1.7809		4.1262	5.0851	4.1261	5.0850	3.0416	3.2276	3.0418	3.2280	2.1183
C5	3.6446	4.3010	3.9962	4.1262		1.0765	1.4266	2.2431	2.2618	3.3221	1.3791	2.2374	2.2330
H6	4.6396	5.3442	4.8732	5.0851	1.0765		2.2431	2.7146	3.3036	4.3412	2.1905	2.7149	3.2732
C7	3.6446	3.9962	4.3010	4.1261	1.4266	2.2431		1.0765	1.3791	2.2373	2.2618	3.3221	2.2330
H8	4.6396	4.8733	5.3442	5.0850	2.2431	2.7146	1.0765		2.1905	2.7149	3.3036	4.3412	3.2732
C9	2.5243	2.6974	3.3570	3.0416	2.2618	3.3036	1.3791	2.1905		1.0765	2.2528	3.2683	1.3817
H10	2.7961	2.5746	3.7579	3.2276	3.3221	4.3412	2.2373	2.7149	1.0765		3.2683	4.2273	2.1460
C11	2.5243	3.3569	2.6973	3.0418	1.3791	2.1905	2.2618	3.3036	2.2528	3.2683		1.0765	1.3817
H12	2.7961	3.7577	2.5743	3.2280	2.2374	2.7149	3.3221	4.3412	3.2683	4.2273	1.0765		2.1460
N13	1.4600	2.0958	2.0958	2.1183	2.2330	3.2732	2.2330	3.2732	1.3817	2.1460	1.3817	2.1460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.300	C1	N13	C11	125.301
H2	C1	H3	108.425	H2	C1	H4	109.030
H2	C1	N13	109.538	H3	C1	H4	109.029
H3	C1	N13	109.537	H4	C1	N13	111.231
C5	C7	H8	126.745	C5	C7	C9	107.430
C5	C11	H12	130.925	C5	C11	N13	107.961
H6	C5	C7	126.745	H6	C5	C11	125.820
C7	C5	C11	107.430	C7	C9	H10	130.925
C7	C9	N13	107.961	H8	C7	C9	125.820
C9	N13	C11	109.218	H10	C9	N13	121.115
H12	C11	N13	121.115

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

using model chemistry: wB97X-D/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
1	C	-0.420
2	H	0.235
3	H	0.235
4	H	0.238
5	C	-0.293
6	H	0.203
7	C	-0.293
8	H	0.203
9	C	0.061
10	H	0.225
11	C	0.061
12	H	0.225
13	N	-0.680

	x	y	z	Total
	2.354	0.000	0.005	2.354
CHELPG
AIM
ESP

	x	y	z
x	9.577	-0.000	0.008
y	-0.000	8.292	0.000
z	0.008	0.000	3.303

<r²>	143.729
(<r²>)^1/2	11.989

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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