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	hartrees
Energy at 0K	-208.910631
Energy at 298.15K	-208.916779
HF Energy	-208.910631
Nuclear repulsion energy	157.479473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3133	2.48
2	A'	3278	3107	0.90
3	A'	3251	3082	17.00
4	A'	3115	2953	0.53
5	A'	1654	1568	7.37
6	A'	1541	1460	9.08
7	A'	1470	1394	17.61
8	A'	1381	1309	15.94
9	A'	1325	1256	0.47
10	A'	1273	1206	6.30
11	A'	1152	1092	7.15
12	A'	995	943	17.39
13	A'	951	901	16.32
14	A'	920	872	2.73
15	A'	883	836	2.87
16	A'	840	797	10.99
17	A"	3161	2996	1.00
18	A"	1200	1137	0.08
19	A"	1026	972	6.78
20	A"	982	931	12.93
21	A"	931	883	9.46
22	A"	729	691	57.34
23	A"	571	541	1.83
24	A"	369	350	23.72

Atom	x (Å)	y (Å)	z (Å)
N1	1.153	0.431	0.000
C2	0.000	1.136	0.000
C3	-1.203	0.221	0.000
C4	-0.593	-1.062	0.000
C5	0.781	-0.886	0.000
H6	-0.096	1.791	0.874
H7	-0.096	1.791	-0.874
H8	-2.221	0.585	0.000
H9	-1.127	-1.995	0.000
H10	1.549	-1.640	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.3520	2.3653	2.2968	1.3684	2.0430	2.0430	3.3777	3.3293	2.1083
C2	1.3520		1.5114	2.2761	2.1679	1.0963	1.0963	2.2882	3.3279	3.1790
C3	2.3653	1.5114		1.4198	2.2716	2.1107	2.1107	1.0814	2.2171	3.3214
C4	2.2968	2.2761	1.4198		1.3850	3.0244	3.0244	2.3153	1.0757	2.2181
C5	1.3684	2.1679	2.2716	1.3850		2.9494	2.9494	3.3430	2.2069	1.0759
H6	2.0430	1.0963	2.1107	3.0244	2.9494		1.7484	2.5953	4.0202	3.9038
H7	2.0430	1.0963	2.1107	3.0244	2.9494	1.7484		2.5953	4.0202	3.9038
H8	3.3777	2.2882	1.0814	2.3153	3.3430	2.5953	2.5953		2.8022	4.3771
H9	3.3293	3.3279	2.2171	1.0757	2.2069	4.0202	4.0202	2.8022		2.6989
H10	2.1083	3.1790	3.3214	2.2181	1.0759	3.9038	3.9038	4.3771	2.6989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	111.267	N1	C2	H6	112.701
N1	C2	H7	112.701	N1	C5	C4	113.057
N1	C5	H10	118.714	C2	N1	C5	105.667
C2	C3	C4	101.843	C2	C3	H8	123.042
C3	C2	H6	107.002	C3	C2	H7	107.002
C3	C4	C5	108.166	C3	C4	H9	124.785
C4	C3	H8	135.115	C4	C5	H10	128.229
C5	C4	H9	127.049	H6	C2	H7	105.757

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

using model chemistry: wB97X-D/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	-0.435
2	C	-0.346
3	C	-0.222
4	C	-0.264
5	C	0.041
6	H	0.268
7	H	0.268
8	H	0.229
9	H	0.223
10	H	0.240

	x	y	z	Total
	-1.801	1.262	0.000	2.200
CHELPG
AIM
ESP

	x	y	z
x	6.466	0.750	0.000
y	0.750	7.480	0.000
z	0.000	0.000	2.980

<r²>	87.932
(<r²>)^1/2	9.377

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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