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	hartrees
Energy at 0K	-210.073661
Energy at 298.15K	-210.079777
HF Energy	-210.073661
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3116	8.01
2	A'	3260	3092	5.14
3	A'	3223	3057	28.18
4	A'	3074	2916	6.64
5	A'	1706	1618	9.17
6	A'	1602	1519	13.34
7	A'	1446	1372	14.05
8	A'	1401	1329	19.13
9	A'	1346	1277	0.26
10	A'	1298	1231	0.16
11	A'	1134	1076	5.21
12	A'	1026	973	29.83
13	A'	1012	959	8.25
14	A'	953	904	2.69
15	A'	863	819	11.61
16	A'	843	800	5.05
17	A"	3113	2952	5.77
18	A"	1193	1131	0.27
19	A"	1013	961	9.53
20	A"	956	907	5.95
21	A"	924	877	6.68
22	A"	705	669	35.09
23	A"	559	530	3.11
24	A"	356	338	18.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.151	0.432	0.000
C2	0.000	1.120	0.000
C3	-1.199	0.218	0.000
C4	-0.592	-1.057	0.000
C5	0.777	-0.871	0.000
H6	-0.095	1.777	0.873
H7	-0.095	1.777	-0.873
H8	-2.218	0.587	0.000
H9	-1.121	-1.997	0.000
H10	1.550	-1.625	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.3413	2.3603	2.2928	1.3561	2.0303	2.0303	3.3730	3.3266	2.0954
C2	1.3413		1.5009	2.2567	2.1379	1.0965	1.0965	2.2813	3.3130	3.1526
C3	2.3603	1.5009		1.4126	2.2568	2.1007	2.1007	1.0839	2.2163	3.3097
C4	2.2928	2.2567	1.4126		1.3816	3.0069	3.0069	2.3133	1.0786	2.2156
C5	1.3561	2.1379	2.2568	1.3816		2.9213	2.9213	3.3318	2.2073	1.0794
H6	2.0303	1.0965	2.1007	3.0069	2.9213		1.7467	2.5858	4.0072	3.8778
H7	2.0303	1.0965	2.1007	3.0069	2.9213	1.7467		2.5858	4.0072	3.8778
H8	3.3730	2.2813	1.0839	2.3133	3.3318	2.5858	2.5858		2.8077	4.3697
H9	3.3266	3.3130	2.2163	1.0786	2.2073	4.0072	4.0072	2.8077		2.6971
H10	2.0954	3.1526	3.3097	2.2156	1.0794	3.8778	3.8778	4.3697	2.6971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.169	N1	C2	H6	112.401
N1	C2	H7	112.401	N1	C5	C4	113.752
N1	C5	H10	118.271	C2	N1	C5	104.859
C2	C3	C4	101.488	C2	C3	H8	123.096
C3	C2	H6	106.915	C3	C2	H7	106.915
C3	C4	C5	107.732	C3	C4	H9	125.119
C4	C3	H8	135.416	C4	C5	H10	127.977
C5	C4	H9	127.149	H6	C2	H7	105.591

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	N	-0.379
2	C	-0.237
3	C	-0.170
4	C	-0.180
5	C	0.026
6	H	0.204
7	H	0.204
8	H	0.181
9	H	0.177
10	H	0.175

	x	y	z	Total
	-2.143	-0.372	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	6.746	-0.361	0.000
y	-0.361	8.236	0.000
z	0.000	0.000	3.516

<r²>	86.638
(<r²>)^1/2	9.308

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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