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	hartrees
Energy at 0K	-247.838779
Energy at 298.15K	-247.847110
HF Energy	-247.838779
Nuclear repulsion energy	225.481188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3448	3098	1.94
2	A	3440	3091	16.39
3	A	3425	3078	9.39
4	A	3414	3067	3.26
5	A	3310	2974	22.15
6	A	3282	2949	36.23
7	A	3215	2889	71.81
8	A	1722	1547	2.84
9	A	1691	1519	59.17
10	A	1660	1492	4.23
11	A	1638	1471	11.56
12	A	1605	1442	34.42
13	A	1550	1393	7.90
14	A	1522	1367	0.12
15	A	1433	1287	75.68
16	A	1425	1280	0.47
17	A	1255	1128	6.67
18	A	1209	1087	6.47
19	A	1208	1085	40.08
20	A	1159	1041	4.34
21	A	1137	1021	0.14
22	A	1062	954	13.09
23	A	996	895	0.02
24	A	959	862	0.98
25	A	957	860	0.38
26	A	827	743	98.11
27	A	803	722	0.10
28	A	721	648	5.61
29	A	679	610	0.00
30	A	662	595	17.43
31	A	385	346	0.57
32	A	193	173	4.91
33	A	87	78	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	2.060	-0.000	0.027
H2	2.447	-0.877	-0.475
H3	2.447	0.877	-0.475
H4	2.414	-0.000	1.053
C5	-1.477	0.712	0.016
H6	-2.331	1.357	0.025
C7	-1.477	-0.712	0.016
H8	-2.331	-1.358	0.025
C9	-0.177	-1.107	-0.014
H10	0.252	-2.088	-0.024
C11	-0.177	1.107	-0.014
H12	0.252	2.088	-0.024
N13	0.619	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0820	1.0820	1.0851	3.6074	4.5963	3.6074	4.5963	2.4958	2.7624	2.4958	2.7624	1.4426
H2	1.0820		1.7538	1.7618	4.2614	5.2987	3.9577	4.8286	2.6740	2.5475	3.3213	3.7164	2.0737
H3	1.0820	1.7538		1.7618	3.9575	4.8284	4.2614	5.2987	3.3214	3.7166	2.6737	2.5471	2.0736
H4	1.0851	1.7618	1.7618		4.0885	5.0412	4.0884	5.0410	3.0120	3.1921	3.0123	3.1926	2.1015
C5	3.6074	4.2614	3.9575	4.0885		1.0713	1.4238	2.2390	2.2355	3.2905	1.3587	2.2095	2.2138
H6	4.5963	5.2987	4.8284	5.0412	1.0713		2.2390	2.7150	3.2735	4.3065	2.1695	2.6849	3.2482
C7	3.6074	3.9577	4.2614	4.0884	1.4238	2.2390		1.0713	1.3587	2.2095	2.2355	3.2905	2.2138
H8	4.5963	4.8286	5.2987	5.0410	2.2390	2.7150	1.0713		2.1695	2.6849	3.2735	4.3065	3.2482
C9	2.4958	2.6740	3.3214	3.0120	2.2355	3.2735	1.3587	2.1695		1.0708	2.2133	3.2231	1.3632
H10	2.7624	2.5475	3.7166	3.1921	3.2905	4.3065	2.2095	2.6849	1.0708		3.2232	4.1757	2.1199
C11	2.4958	3.3213	2.6737	3.0123	1.3587	2.1695	2.2355	3.2735	2.2133	3.2232		1.0708	1.3632
H12	2.7624	3.7164	2.5471	3.1926	2.2095	2.6849	3.2905	4.3065	3.2231	4.1757	1.0708		2.1199
N13	1.4426	2.0737	2.0736	2.1015	2.2138	3.2482	2.2138	3.2482	1.3632	2.1199	1.3632	2.1199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.597	C1	N13	C11	125.598
H2	C1	H3	108.277	H2	C1	H4	108.775
H2	C1	N13	109.621	H3	C1	H4	108.775
H3	C1	N13	109.619	H4	C1	N13	111.702
C5	C7	H8	127.059	C5	C7	C9	106.889
C5	C11	H12	130.491	C5	C11	N13	108.838
H6	C5	C7	127.059	H6	C5	C11	126.048
C7	C5	C11	106.889	C7	C9	H10	130.491
C7	C9	N13	108.838	H8	C7	C9	126.048
C9	N13	C11	108.543	H10	C9	N13	120.671
H12	C11	N13	120.671

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

using model chemistry: HF/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	-0.278
2	H	0.183
3	H	0.183
4	H	0.182
5	C	-0.274
6	H	0.192
7	C	-0.274
8	H	0.192
9	C	0.032
10	H	0.198
11	C	0.032
12	H	0.198
13	N	-0.566

	x	y	z	Total
	2.087	0.000	0.017	2.087
CHELPG	2.039	0.000	-0.001	2.039
AIM	-0.826	-0.015	-0.003	0.826
ESP	2.068	0.000	0.008	2.068

	x	y	z
x	9.887	-0.002	-0.003
y	-0.002	8.376	-0.001
z	-0.003	-0.001	4.041

<r²>	141.477
(<r²>)^1/2	11.894

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

using model chemistry: HF/6-31G*

States and conformations

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