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	hartrees
Energy at 0K	-249.357593
Energy at 298.15K	-249.365366
HF Energy	-249.357593
Nuclear repulsion energy	221.679323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3168	1.39
2	A	3187	3161	13.22
3	A	3174	3148	10.08
4	A	3163	3137	2.96
5	A	3061	3036	15.35
6	A	3028	3003	26.57
7	A	2962	2938	71.48
8	A	1523	1511	1.28
9	A	1504	1492	17.22
10	A	1499	1487	4.51
11	A	1479	1467	13.29
12	A	1431	1419	23.10
13	A	1392	1381	6.39
14	A	1362	1351	0.02
15	A	1279	1269	42.71
16	A	1269	1259	0.36
17	A	1124	1115	7.51
18	A	1087	1078	22.55
19	A	1087	1078	8.94
20	A	1057	1049	1.65
21	A	1039	1030	5.26
22	A	955	948	7.91
23	A	861	854	0.00
24	A	817	811	0.10
25	A	755	749	0.22
26	A	699	693	76.84
27	A	653	648	4.97
28	A	622	617	0.02
29	A	603	598	0.00
30	A	593	588	3.36
31	A	349	346	0.50
32	A	179	177	2.95
33	A	92	91	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.093	0.000	0.028
H2	2.489	-0.891	-0.483
H3	2.489	0.891	-0.482
H4	2.460	-0.000	1.070
C5	-1.505	0.719	0.017
H6	-2.376	1.373	0.025
C7	-1.505	-0.719	0.017
H8	-2.376	-1.373	0.025
C9	-0.177	-1.127	-0.015
H10	0.261	-2.124	-0.026
C11	-0.177	1.127	-0.015
H12	0.261	2.124	-0.026
N13	0.633	0.000	-0.041

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1005	1.1004	1.1046	3.6693	4.6749	3.6693	4.6749	2.5351	2.8054	2.5351	2.8055	1.4616
H2	1.1005		1.7823	1.7898	4.3354	5.3897	4.0290	4.9149	2.7173	2.5873	3.3765	3.7766	2.1057
H3	1.1004	1.7823		1.7898	4.0289	4.9147	4.3354	5.3897	3.3766	3.7769	2.7171	2.5869	2.1057
H4	1.1046	1.7898	1.7898		4.1649	5.1342	4.1648	5.1339	3.0660	3.2471	3.0663	3.2477	2.1378
C5	3.6693	4.3354	4.0289	4.1649		1.0888	1.4380	2.2657	2.2745	3.3471	1.3896	2.2571	2.2565
H6	4.6749	5.3897	4.9147	5.1342	1.0888		2.2657	2.7456	3.3295	4.3797	2.2125	2.7420	3.3078
C7	3.6693	4.0290	4.3354	4.1648	1.4380	2.2657		1.0888	1.3896	2.2571	2.2745	3.3471	2.2565
H8	4.6749	4.9149	5.3897	5.1339	2.2657	2.7456	1.0888		2.2125	2.7420	3.3295	4.3797	3.3078
C9	2.5351	2.7173	3.3766	3.0660	2.2745	3.3295	1.3896	2.2125		1.0887	2.2546	3.2806	1.3885
H10	2.8054	2.5873	3.7769	3.2471	3.3471	4.3797	2.2571	2.7420	1.0887		3.2806	4.2478	2.1563
C11	2.5351	3.3765	2.7171	3.0663	1.3896	2.2125	2.2745	3.3295	2.2546	3.2806		1.0887	1.3885
H12	2.8055	3.7766	2.5869	3.2477	2.2571	2.7420	3.3471	4.3797	3.2806	4.2478	1.0887		2.1563
N13	1.4616	2.1057	2.1057	2.1378	2.2565	3.3078	2.2565	3.3078	1.3885	2.1563	1.3885	2.1563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.593	C1	N13	C11	125.594
H2	C1	H3	108.151	H2	C1	H4	108.518
H2	C1	N13	109.743	H3	C1	H4	108.518
H3	C1	N13	109.741	H4	C1	N13	112.077
C5	C7	H8	126.905	C5	C7	C9	107.086
C5	C11	H12	130.823	C5	C11	N13	108.633
H6	C5	C7	126.905	H6	C5	C11	126.003
C7	C5	C11	107.086	C7	C9	H10	130.822
C7	C9	N13	108.633	H8	C7	C9	126.003
C9	N13	C11	108.560	H10	C9	N13	120.544
H12	C11	N13	120.544

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

using model chemistry: BLYP/6-31G*

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	-0.297
2	H	0.154
3	H	0.154
4	H	0.157
5	C	-0.152
6	H	0.090
7	C	-0.152
8	H	0.090
9	C	0.025
10	H	0.106
11	C	0.025
12	H	0.106
13	N	-0.307

	x	y	z	Total
	2.054	0.000	0.007	2.054
CHELPG
AIM
ESP

<r²>	145.432
(<r²>)^1/2	12.060

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

using model chemistry: BLYP/6-31G*

States and conformations

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