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	hartrees
Energy at 0K	-210.088225
Energy at 298.15K	-210.094340
HF Energy	-210.088225
Nuclear repulsion energy	158.783862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3123	6.63
2	A'	3254	3099	4.37
3	A'	3222	3068	21.46
4	A'	3068	2922	5.28
5	A'	1691	1611	12.03
6	A'	1588	1513	13.48
7	A'	1416	1348	19.18
8	A'	1392	1325	21.40
9	A'	1337	1273	0.12
10	A'	1286	1224	0.14
11	A'	1126	1072	4.94
12	A'	1021	972	34.50
13	A'	1008	960	8.04
14	A'	949	904	3.31
15	A'	862	821	10.01
16	A'	841	801	4.18
17	A"	3108	2959	2.78
18	A"	1180	1124	0.39
19	A"	1008	960	12.25
20	A"	952	906	6.51
21	A"	919	875	13.12
22	A"	699	666	46.07
23	A"	556	530	2.43
24	A"	351	334	17.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.150	0.431	0.000
C2	0.000	1.122	0.000
C3	-1.198	0.220	0.000
C4	-0.592	-1.058	0.000
C5	0.778	-0.874	0.000
H6	-0.094	1.779	0.873
H7	-0.094	1.779	-0.873
H8	-2.217	0.590	0.000
H9	-1.123	-1.996	0.000
H10	1.550	-1.627	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.3422	2.3580	2.2918	1.3567	2.0318	2.0318	3.3709	3.3256	2.0963
C2	1.3422		1.5000	2.2587	2.1420	1.0965	1.0965	2.2797	3.3145	3.1561
C3	2.3580	1.5000		1.4137	2.2582	2.1004	2.1004	1.0837	2.2173	3.3111
C4	2.2918	2.2587	1.4137		1.3822	3.0091	3.0091	2.3137	1.0785	2.2167
C5	1.3567	2.1420	2.2582	1.3822		2.9253	2.9253	3.3329	2.2075	1.0790
H6	2.0318	1.0965	2.1004	3.0091	2.9253		1.7464	2.5847	4.0089	3.8813
H7	2.0318	1.0965	2.1004	3.0091	2.9253	1.7464		2.5847	4.0089	3.8813
H8	3.3709	2.2797	1.0837	2.3137	3.3329	2.5847	2.5847		2.8079	4.3707
H9	3.3256	3.3145	2.2173	1.0785	2.2075	4.0089	4.0089	2.8079		2.6985
H10	2.0963	3.1561	3.3111	2.2167	1.0790	3.8813	3.8813	4.3707	2.6985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.011	N1	C2	H6	112.457
N1	C2	H7	112.457	N1	C5	C4	113.592
N1	C5	H10	118.338	C2	N1	C5	105.055
C2	C3	C4	101.608	C2	C3	H8	123.039
C3	C2	H6	106.954	C3	C2	H7	106.954
C3	C4	C5	107.735	C3	C4	H9	125.132
C4	C3	H8	135.353	C4	C5	H10	128.070
C5	C4	H9	127.133	H6	C2	H7	105.566

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

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

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	-0.205
2	C	-0.366
3	C	-0.095
4	C	-0.060
5	C	-0.135
6	H	0.188
7	H	0.188
8	H	0.167
9	H	0.164
10	H	0.155

	x	y	z	Total
	-2.286	-0.392	0.000	2.319
CHELPG
AIM
ESP

	x	y	z
x	7.812	-0.229	0.000
y	-0.229	8.983	0.000
z	0.000	0.000	5.089

<r²>	87.143
(<r²>)^1/2	9.335

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

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

States and conformations

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