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	hartrees
Energy at 0K	-247.923655
Energy at 298.15K	-247.932010
Nuclear repulsion energy	225.946325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3405	3094	1.19
2	A	3396	3085	7.30
3	A	3383	3074	4.09
4	A	3372	3064	2.51
5	A	3258	2960	18.54
6	A	3229	2934	28.01
7	A	3167	2878	73.62
8	A	1689	1535	0.52
9	A	1673	1520	61.17
10	A	1634	1484	7.04
11	A	1610	1463	12.00
12	A	1582	1438	27.56
13	A	1523	1384	7.22
14	A	1499	1362	0.02
15	A	1420	1290	69.25
16	A	1418	1288	0.25
17	A	1247	1133	4.26
18	A	1196	1087	7.62
19	A	1194	1085	40.72
20	A	1147	1042	5.45
21	A	1123	1020	0.05
22	A	1057	960	13.68
23	A	1004	912	0.00
24	A	974	885	2.96
25	A	954	867	0.86
26	A	823	748	136.54
27	A	809	735	0.10
28	A	716	650	5.68
29	A	674	612	0.01
30	A	660	600	17.71
31	A	382	347	0.60
32	A	194	176	3.60
33	A	83	75	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.056	-0.000	0.027
H2	2.444	-0.876	-0.474
H3	2.444	0.876	-0.473
H4	2.407	-0.000	1.052
C5	-1.474	0.711	0.016
H6	-2.326	1.356	0.026
C7	-1.474	-0.711	0.016
H8	-2.326	-1.356	0.026
C9	-0.175	-1.103	-0.014
H10	0.250	-2.084	-0.025
C11	-0.175	1.103	-0.014
H12	0.250	2.084	-0.025
N13	0.617	0.000	-0.041

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0807	1.0807	1.0839	3.6008	4.5867	3.6008	4.5867	2.4892	2.7580	2.4892	2.7580	1.4405
H2	1.0807		1.7515	1.7596	4.2552	5.2897	3.9519	4.8198	2.6687	2.5446	3.3145	3.7112	2.0717
H3	1.0807	1.7515		1.7595	3.9518	4.8196	4.2552	5.2897	3.3146	3.7114	2.6685	2.5442	2.0717
H4	1.0839	1.7596	1.7595		4.0798	5.0294	4.0797	5.0292	3.0039	3.1867	3.0042	3.1873	2.0977
C5	3.6008	4.2552	3.9518	4.0798		1.0688	1.4214	2.2357	2.2313	3.2839	1.3573	2.2045	2.2092
H6	4.5867	5.2897	4.8196	5.0294	1.0688		2.2357	2.7128	3.2675	4.2980	2.1658	2.6770	3.2409
C7	3.6008	3.9519	4.2552	4.0797	1.4214	2.2357		1.0688	1.3573	2.2045	2.2313	3.2839	2.2092
H8	4.5867	4.8198	5.2897	5.0292	2.2357	2.7128	1.0688		2.1658	2.6770	3.2675	4.2980	3.2409
C9	2.4892	2.6687	3.3146	3.0039	2.2313	3.2675	1.3573	2.1658		1.0689	2.2066	3.2154	1.3584
H10	2.7580	2.5446	3.7114	3.1867	3.2839	4.2980	2.2045	2.6770	1.0689		3.2154	4.1678	2.1160
C11	2.4892	3.3145	2.6685	3.0042	1.3573	2.1658	2.2313	3.2675	2.2066	3.2154		1.0689	1.3584
H12	2.7580	3.7112	2.5442	3.1873	2.2045	2.6770	3.2839	4.2980	3.2154	4.1678	1.0689		2.1160
N13	1.4405	2.0717	2.0717	2.0977	2.2092	3.2409	2.2092	3.2409	1.3584	2.1160	1.3584	2.1160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.557	C1	N13	C11	125.558
H2	C1	H3	108.267	H2	C1	H4	108.756
H2	C1	N13	109.689	H3	C1	H4	108.755
H3	C1	N13	109.687	H4	C1	N13	111.616
C5	C7	H8	127.168	C5	C7	C9	106.811
C5	C11	H12	130.256	C5	C11	N13	108.877
H6	C5	C7	127.168	H6	C5	C11	126.018
C7	C5	C11	106.811	C7	C9	H10	130.256
C7	C9	N13	108.877	H8	C7	C9	126.017
C9	N13	C11	108.620	H10	C9	N13	120.865
H12	C11	N13	120.865

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.096
2	H	0.124
3	H	0.124
4	H	0.127
5	C	-0.117
6	H	0.143
7	C	-0.117
8	H	0.143
9	C	0.115
10	H	0.140
11	C	0.115
12	H	0.140
13	N	-1.033

	x	y	z	Total
	2.173	0.000	0.011	2.173
CHELPG
AIM
ESP

	x	y	z
x	11.400	0.000	0.023
y	0.000	9.916	0.000
z	0.023	0.000	6.961

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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