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	hartrees
Energy at 0K	-208.881959
Energy at 298.15K	-208.888079
HF Energy	-208.881959
Nuclear repulsion energy	157.170275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3135	0.94
2	A'	3275	3102	0.70
3	A'	3218	3048	12.62
4	A'	3061	2900	0.01
5	A'	1653	1566	6.84
6	A'	1546	1464	7.20
7	A'	1453	1377	15.10
8	A'	1379	1307	15.36
9	A'	1325	1255	0.39
10	A'	1270	1203	4.89
11	A'	1155	1094	6.37
12	A'	988	936	16.83
13	A'	948	898	12.96
14	A'	919	871	3.81
15	A'	879	833	2.98
16	A'	837	792	10.29
17	A"	3103	2940	0.14
18	A"	1196	1133	0.13
19	A"	1040	985	6.02
20	A"	997	944	10.94
21	A"	935	885	19.09
22	A"	739	700	45.66
23	A"	569	539	2.08
24	A"	339	321	23.36

Atom	x (Å)	y (Å)	z (Å)
N1	1.129	-0.557	0.000
C2	0.787	0.904	0.000
C3	-0.729	0.961	0.000
C4	-1.190	-0.302	0.000
C5	0.000	-1.194	0.000
H6	1.228	1.365	0.890
H7	1.228	1.365	-0.890
H8	-1.304	1.874	0.000
H9	-2.217	-0.635	0.000
H10	-0.044	-2.274	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.5008	2.3998	2.3339	1.2964	2.1208	2.1208	3.4401	3.3473	2.0796
C2	1.5008		1.5174	2.3164	2.2405	1.0952	1.0952	2.3054	3.3750	3.2850
C3	2.3998	1.5174		1.3446	2.2746	2.1877	2.1877	1.0793	2.1812	3.3066
C4	2.3339	2.3164	1.3446		1.4873	3.0692	3.0692	2.1793	1.0789	2.2809
C5	1.2964	2.2405	2.2746	1.4873		2.9745	2.9745	3.3336	2.2865	1.0813
H6	2.1208	1.0952	2.1877	3.0692	2.9745		1.7807	2.7318	4.0812	3.9565
H7	2.1208	1.0952	2.1877	3.0692	2.9745	1.7807		2.7318	4.0812	3.9565
H8	3.4401	2.3054	1.0793	2.1793	3.3336	2.7318	2.7318		2.6693	4.3354
H9	3.3473	3.3750	2.1812	1.0789	2.2865	4.0812	4.0812	2.6693		2.7222
H10	2.0796	3.2850	3.3066	2.2809	1.0813	3.9565	3.9565	4.3354	2.7222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	105.330	N1	C2	H6	108.551
N1	C2	H7	108.551	N1	C5	C4	113.769
N1	C5	H10	121.743	C2	N1	C5	106.217
C2	C3	C4	107.917	C2	C3	H8	124.340
C3	C2	H6	112.723	C3	C2	H7	112.723
C3	C4	C5	106.767	C3	C4	H9	127.987
C4	C3	H8	127.743	C4	C5	H10	124.489
C5	C4	H9	125.246	H6	C2	H7	108.769

All results from a given calculation for C₄H₅N (2H-pyrrole)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	N	-0.433
2	C	-0.318
3	C	-0.217
4	C	-0.251
5	C	0.047
6	H	0.256
7	H	0.256
8	H	0.219
9	H	0.213
10	H	0.229

	x	y	z	Total
	-1.799	1.242	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	6.445	0.777	0.000
y	0.777	7.464	0.000
z	0.000	0.000	2.953

<r²>	88.434
(<r²>)^1/2	9.404

All results from a given calculation for C4H5N (2H-pyrrole)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (2H-pyrrole)