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	hartrees
Energy at 0K	-210.081249
Energy at 298.15K	-210.087284
HF Energy	-210.081249
Nuclear repulsion energy	158.326585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3136	11.88
2	A'	3157	3113	9.42
3	A'	3100	3057	30.23
4	A'	2976	2934	8.27
5	A'	1596	1573	8.06
6	A'	1486	1465	10.03
7	A'	1370	1351	19.65
8	A'	1343	1324	13.80
9	A'	1280	1262	0.14
10	A'	1225	1208	0.27
11	A'	1095	1080	6.39
12	A'	987	974	14.98
13	A'	946	933	21.84
14	A'	912	899	4.40
15	A'	849	837	7.27
16	A'	823	811	7.35
17	A"	3001	2959	4.34
18	A"	1132	1116	0.39
19	A"	962	949	11.75
20	A"	916	903	6.26
21	A"	878	866	6.12
22	A"	683	673	33.51
23	A"	542	534	2.23
24	A"	356	351	15.20

Atom	x (Å)	y (Å)	z (Å)
N1	1.203	0.337	0.000
C2	0.000	1.173	0.000
C3	-1.175	0.242	0.000
C4	-0.683	-1.014	0.000
C5	0.778	-0.886	0.000
H6	0.017	1.834	0.878
H7	0.017	1.834	-0.878
H8	-2.214	0.548	0.000
H9	-1.240	-1.944	0.000
H10	1.476	-1.722	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.4651	2.3802	2.3209	1.2944	2.1023	2.1023	3.4243	3.3429	2.0768
C2	1.4651		1.4986	2.2912	2.2004	1.0994	1.0994	2.3009	3.3544	3.2491
C3	2.3802	1.4986		1.3493	2.2554	2.1739	2.1739	1.0834	2.1874	3.2992
C4	2.3209	2.2912	1.3493		1.4674	3.0620	3.0620	2.1870	1.0837	2.2723
C5	1.2944	2.2004	2.2554	1.4674		2.9575	2.9575	3.3181	2.2792	1.0891
H6	2.1023	1.0994	2.1739	3.0620	2.9575		1.7559	2.7215	4.0777	3.9426
H7	2.1023	1.0994	2.1739	3.0620	2.9575	1.7559		2.7215	4.0777	3.9426
H8	3.4243	2.3009	1.0834	2.1870	3.3181	2.7215	2.7215		2.6752	4.3322
H9	3.3429	3.3544	2.1874	1.0837	2.2792	4.0777	4.0777	2.6752		2.7252
H10	2.0768	3.2491	3.2992	2.2723	1.0891	3.9426	3.9426	4.3322	2.7252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.060	N1	C2	H6	112.588
N1	C2	H7	112.588	N1	C5	C4	113.533
N1	C5	H10	118.372	C2	N1	C5	104.931
C2	C3	C4	101.534	C2	C3	H8	123.392
C3	C2	H6	106.999	C3	C2	H7	106.999
C3	C4	C5	107.942	C3	C4	H9	124.915
C4	C3	H8	135.074	C4	C5	H10	128.095
C5	C4	H9	127.143	H6	C2	H7	105.132

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

using model chemistry: B97D3/cc-pVTZ

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	-0.187
2	C	-0.012
3	C	-0.118
4	C	-0.133
5	C	-0.033
6	H	0.091
7	H	0.091
8	H	0.106
9	H	0.098
10	H	0.097

	x	y	z	Total
	-1.994	-0.301	0.000	2.017
CHELPG
AIM
ESP

	x	y	z
x	8.030	-0.300	0.000
y	-0.300	9.172	0.000
z	0.000	0.000	4.766

<r²>	87.417
(<r²>)^1/2	9.350

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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