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	hartrees
Energy at 0K	-247.929926
Energy at 298.15K	-247.938280
HF Energy	-247.929926
Nuclear repulsion energy	225.903418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3405	3080	1.27
2	A	3396	3072	7.52
3	A	3383	3061	4.27
4	A	3373	3051	2.50
5	A	3257	2947	18.58
6	A	3229	2921	28.16
7	A	3166	2864	74.07
8	A	1689	1528	0.44
9	A	1672	1512	61.21
10	A	1633	1477	6.95
11	A	1609	1456	11.96
12	A	1581	1430	27.79
13	A	1523	1378	6.95
14	A	1498	1355	0.04
15	A	1419	1283	69.42
16	A	1416	1281	0.26
17	A	1246	1128	4.46
18	A	1195	1081	7.43
19	A	1192	1078	40.80
20	A	1147	1038	5.46
21	A	1121	1014	0.09
22	A	1055	955	13.54
23	A	1006	910	0.00
24	A	976	883	3.07
25	A	955	864	0.86
26	A	826	747	135.13
27	A	813	735	0.10
28	A	715	647	5.73
29	A	676	612	0.00
30	A	663	600	17.64
31	A	382	346	0.59
32	A	195	177	3.52
33	A	88	80	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.056	-0.000	0.026
H2	2.443	-0.876	-0.475
H3	2.443	0.876	-0.474
H4	2.409	-0.000	1.051
C5	-1.475	0.711	0.015
H6	-2.326	1.357	0.025
C7	-1.475	-0.711	0.015
H8	-2.326	-1.357	0.025
C9	-0.175	-1.104	-0.014
H10	0.249	-2.085	-0.024
C11	-0.175	1.104	-0.014
H12	0.249	2.085	-0.024
N13	0.617	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0806	1.0806	1.0839	3.6016	4.5872	3.6016	4.5872	2.4899	2.7595	2.4899	2.7595	1.4408
H2	1.0806		1.7519	1.7597	4.2552	5.2894	3.9517	4.8191	2.6686	2.5455	3.3148	3.7125	2.0716
H3	1.0806	1.7519		1.7596	3.9516	4.8190	4.2552	5.2894	3.3148	3.7126	2.6684	2.5453	2.0716
H4	1.0839	1.7597	1.7596		4.0814	5.0309	4.0813	5.0307	3.0047	3.1883	3.0049	3.1886	2.0977
C5	3.6016	4.2552	3.9516	4.0814		1.0687	1.4217	2.2362	2.2319	3.2842	1.3576	2.2042	2.2097
H6	4.5872	5.2894	4.8190	5.0309	1.0687		2.2362	2.7139	3.2680	4.2982	2.1656	2.6758	3.2411
C7	3.6016	3.9517	4.2552	4.0813	1.4217	2.2362		1.0687	1.3576	2.2042	2.2319	3.2842	2.2097
H8	4.5872	4.8191	5.2894	5.0307	2.2362	2.7139	1.0687		2.1656	2.6758	3.2680	4.2982	3.2411
C9	2.4899	2.6686	3.3148	3.0047	2.2319	3.2680	1.3576	2.1656		1.0687	2.2073	3.2163	1.3588
H10	2.7595	2.5455	3.7126	3.1883	3.2842	4.2982	2.2042	2.6758	1.0687		3.2163	4.1691	2.1169
C11	2.4899	3.3148	2.6684	3.0049	1.3576	2.1656	2.2319	3.2680	2.2073	3.2163		1.0687	1.3588
H12	2.7595	3.7125	2.5453	3.1886	2.2042	2.6758	3.2842	4.2982	3.2163	4.1691	1.0687		2.1169
N13	1.4408	2.0716	2.0716	2.0977	2.2097	3.2411	2.2097	3.2411	1.3588	2.1169	1.3588	2.1169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.560	C1	N13	C11	125.561
H2	C1	H3	108.311	H2	C1	H4	108.769
H2	C1	N13	109.664	H3	C1	H4	108.768
H3	C1	N13	109.663	H4	C1	N13	111.598
C5	C7	H8	127.198	C5	C7	C9	106.817
C5	C11	H12	130.205	C5	C11	N13	108.870
H6	C5	C7	127.199	H6	C5	C11	125.982
C7	C5	C11	106.817	C7	C9	H10	130.205
C7	C9	N13	108.870	H8	C7	C9	125.982
C9	N13	C11	108.623	H10	C9	N13	120.923
H12	C11	N13	120.923

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.682
2	H	0.423
3	H	0.423
4	H	0.669
5	C	-0.086
6	H	0.642
7	C	-0.086
8	H	0.642
9	C	-1.069
10	H	0.995
11	C	-1.070
12	H	0.995
13	N	-0.799

	x	y	z	Total
	2.168	0.000	0.008	2.168
CHELPG
AIM
ESP

	x	y	z
x	11.510	0.000	0.029
y	0.000	10.073	0.000
z	0.029	0.000	7.017

<r²>	141.545
(<r²>)^1/2	11.897

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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