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	hartrees
Energy at 0K	-247.986487
Energy at 298.15K	-247.994552
Nuclear repulsion energy	223.112152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3322	3178	0.67
2	A	3310	3167	2.81
3	A	3296	3153	2.34
4	A	3284	3142	2.05
5	A	3166	3029	8.96
6	A	3140	3004	19.06
7	A	3069	2936	42.29
8	A	1574	1506	11.54
9	A	1553	1486	8.76
10	A	1552	1485	0.02
11	A	1535	1469	29.03
12	A	1466	1403	12.11
13	A	1422	1361	6.22
14	A	1389	1329	0.09
15	A	1323	1266	50.76
16	A	1316	1259	0.03
17	A	1158	1108	7.10
18	A	1123	1074	21.60
19	A	1122	1073	13.96
20	A	1088	1041	4.86
21	A	1066	1020	4.36
22	A	1000	956	11.76
23	A	915	876	0.06
24	A	914	874	0.09
25	A	866	829	0.21
26	A	752	720	115.77
27	A	726	695	0.06
28	A	673	644	5.31
29	A	640	613	0.01
30	A	640	612	19.37
31	A	350	335	0.85
32	A	204	195	5.96
33	A	70	67	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.083	-0.000	0.020
H2	2.460	-0.886	-0.493
H3	2.460	0.886	-0.492
H4	2.446	-0.000	1.052
C5	-1.492	0.713	0.012
H6	-2.356	1.353	0.017
C7	-1.492	-0.713	0.012
H8	-2.356	-1.353	0.017
C9	-0.177	-1.126	-0.010
H10	0.251	-2.113	-0.019
C11	-0.177	1.126	-0.010
H12	0.251	2.113	-0.019
N13	0.625	-0.000	-0.029

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0914	1.0914	1.0937	3.6448	4.6410	3.6448	4.6410	2.5255	2.7966	2.5255	2.7966	1.4591
H2	1.0914		1.7725	1.7809	4.2927	5.3361	3.9876	4.8660	2.6922	2.5708	3.3525	3.7547	2.0904
H3	1.0914	1.7725		1.7809	3.9875	4.8659	4.2928	5.3362	3.3526	3.7549	2.6919	2.5705	2.0904
H4	1.0937	1.7809	1.7809		4.1351	5.0961	4.1349	5.0959	3.0465	3.2294	3.0467	3.2299	2.1183
C5	3.6448	4.2927	3.9875	4.1351		1.0761	1.4258	2.2399	2.2605	3.3202	1.3778	2.2357	2.2334
H6	4.6410	5.3361	4.8659	5.0961	1.0761		2.2399	2.7065	3.3010	4.3377	2.1909	2.7163	3.2741
C7	3.6448	3.9876	4.2928	4.1349	1.4258	2.2399		1.0761	1.3778	2.2357	2.2605	3.3202	2.2334
H8	4.6410	4.8660	5.3362	5.0959	2.2399	2.7065	1.0761		2.1909	2.7163	3.3010	4.3377	3.2741
C9	2.5255	2.6922	3.3526	3.0465	2.2605	3.3010	1.3778	2.1909		1.0759	2.2524	3.2674	1.3827
H10	2.7966	2.5708	3.7549	3.2294	3.3202	4.3377	2.2357	2.7163	1.0759		3.2674	4.2259	2.1457
C11	2.5255	3.3525	2.6919	3.0467	1.3778	2.1909	2.2605	3.3010	2.2524	3.2674		1.0759	1.3827
H12	2.7966	3.7547	2.5705	3.2299	2.2357	2.7163	3.3202	4.3377	3.2674	4.2259	1.0759		2.1457
N13	1.4591	2.0904	2.0904	2.1183	2.2334	3.2741	2.2334	3.2741	1.3827	2.1457	1.3827	2.1457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.398	C1	N13	C11	125.398
H2	C1	H3	108.591	H2	C1	H4	109.180
H2	C1	N13	109.248	H3	C1	H4	109.180
H3	C1	N13	109.246	H4	C1	N13	111.350
C5	C7	H8	126.518	C5	C7	C9	107.458
C5	C11	H12	130.946	C5	C11	N13	108.005
H6	C5	C7	126.518	H6	C5	C11	126.021
C7	C5	C11	107.458	C7	C9	H10	130.945
C7	C9	N13	108.005	H8	C7	C9	126.021
C9	N13	C11	109.072	H10	C9	N13	121.049
H12	C11	N13	121.048

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

using model chemistry: B1B95/3-21G

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	-0.409
2	H	0.231
3	H	0.231
4	H	0.234
5	C	-0.281
6	H	0.193
7	C	-0.281
8	H	0.193
9	C	0.069
10	H	0.217
11	C	0.069
12	H	0.217
13	N	-0.683

	x	y	z	Total
	2.309	0.000	0.005	2.309
CHELPG
AIM
ESP

	x	y	z
x	9.722	-0.000	0.013
y	-0.000	8.375	0.000
z	0.013	0.000	3.319

<r²>	143.656
(<r²>)^1/2	11.986

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

using model chemistry: B1B95/3-21G

States and conformations

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