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	hartrees
Energy at 0K	-210.006856
Energy at 298.15K	-210.012852
HF Energy	-210.006856
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3131	14.60
2	A'	3170	3108	12.12
3	A'	3118	3057	36.92
4	A'	2986	2927	10.25
5	A'	1615	1584	7.24
6	A'	1507	1477	10.46
7	A'	1404	1377	13.57
8	A'	1355	1329	13.76
9	A'	1294	1268	0.14
10	A'	1243	1219	0.31
11	A'	1103	1082	5.60
12	A'	997	978	13.54
13	A'	957	938	19.76
14	A'	917	899	3.84
15	A'	845	829	8.26
16	A'	821	805	5.74
17	A"	3017	2958	8.33
18	A"	1147	1124	0.23
19	A"	964	945	11.02
20	A"	908	890	3.91
21	A"	876	859	2.43
22	A"	683	670	30.34
23	A"	540	530	2.76
24	A"	352	346	17.77

Atom	x (Å)	y (Å)	z (Å)
N1	1.210	0.342	0.000
C2	0.000	1.175	0.000
C3	-1.181	0.242	0.000
C4	-0.686	-1.020	0.000
C5	0.780	-0.886	0.000
H6	0.017	1.838	0.882
H7	0.017	1.838	-0.882
H8	-2.224	0.550	0.000
H9	-1.241	-1.956	0.000
H10	1.481	-1.725	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.4691	2.3929	2.3339	1.3008	2.1072	2.1072	3.4408	3.3594	2.0842
C2	1.4691		1.5047	2.2989	2.2031	1.1039	1.1039	2.3105	3.3676	3.2559
C3	2.3929	1.5047		1.3553	2.2617	2.1819	2.1819	1.0881	2.1989	3.3098
C4	2.3339	2.2989	1.3553		1.4714	3.0722	3.0722	2.1979	1.0885	2.2788
C5	1.3008	2.2031	2.2617	1.4714		2.9629	2.9629	3.3295	2.2862	1.0936
H6	2.1072	1.1039	2.1819	3.0722	2.9629		1.7643	2.7318	4.0933	3.9516
H7	2.1072	1.1039	2.1819	3.0722	2.9629	1.7643		2.7318	4.0933	3.9516
H8	3.4408	2.3105	1.0881	2.1979	3.3295	2.7318	2.7318		2.6921	4.3481
H9	3.3594	3.3676	2.1989	1.0885	2.2862	4.0933	4.0933	2.6921		2.7316
H10	2.0842	3.2559	3.3098	2.2788	1.0936	3.9516	3.9516	4.3481	2.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.295	N1	C2	H6	112.455
N1	C2	H7	112.455	N1	C5	C4	113.732
N1	C5	H10	118.256	C2	N1	C5	104.713
C2	C3	C4	101.397	C2	C3	H8	123.413
C3	C2	H6	106.941	C3	C2	H7	106.941
C3	C4	C5	107.863	C3	C4	H9	124.974
C4	C3	H8	135.190	C4	C5	H10	128.011
C5	C4	H9	127.162	H6	C2	H7	105.279

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

using model chemistry: B97D3/6-31G*

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	-0.364
2	C	-0.209
3	C	-0.138
4	C	-0.134
5	C	0.039
6	H	0.186
7	H	0.186
8	H	0.148
9	H	0.141
10	H	0.145

	x	y	z	Total
	-2.061	-0.296	0.000	2.082
CHELPG
AIM
ESP

	x	y	z
x	7.154	-0.336	0.000
y	-0.336	8.446	0.000
z	0.000	0.000	3.568

<r²>	87.603
(<r²>)^1/2	9.360

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

using model chemistry: B97D3/6-31G*

States and conformations

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