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	hartrees
Energy at 0K	-210.007389
Energy at 298.15K
HF Energy	-210.007389
Nuclear repulsion energy	161.582518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3709	3561	74.58
2	A₁	3291	3160	0.00
3	A₁	3270	3139	1.87
4	A₁	1517	1456	9.80
5	A₁	1439	1381	3.63
6	A₁	1190	1143	3.00
7	A₁	1104	1060	9.18
8	A₁	1044	1003	32.87
9	A₁	906	870	0.35
10	A₂	889	854	0.00
11	A₂	696	669	0.00
12	A₂	632	607	0.00
13	B₁	836	803	1.64
14	B₁	731	702	167.29
15	B₁	646	620	0.10
16	B₁	493	473	72.58
17	B₂	3285	3154	1.36
18	B₂	3259	3129	2.43
19	B₂	1591	1528	3.31
20	B₂	1474	1415	6.50
21	B₂	1316	1263	1.78
22	B₂	1172	1126	3.75
23	B₂	1077	1034	30.54
24	B₂	882	847	1.68

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.119
C3	1.118	0.331
C4	-1.118	0.331
C5	0.709	-0.978
C6	-0.709	-0.978
H7	2.106	0.763
H8	-2.106	0.763
H9	1.356	-1.841
H10	-1.356	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0038	1.3660	1.3660	2.2100	2.2100	2.1352	2.1352	3.2524	3.2524
H2	1.0038		2.1090	2.1090	3.1772	3.1772	2.5047	2.5047	4.1857	4.1857
C3	1.3660	2.1090		2.2368	1.3716	2.2477	1.0779	3.2532	2.1848	3.2925
C4	1.3660	2.1090	2.2368		2.2477	1.3716	3.2532	1.0779	3.2925	2.1848
C5	2.2100	3.1772	1.3716	2.2477		1.4176	2.2324	3.3097	1.0787	2.2380
C6	2.2100	3.1772	2.2477	1.3716	1.4176		3.3097	2.2324	2.2380	1.0787
H7	2.1352	2.5047	1.0779	3.2532	2.2324	3.3097		4.2119	2.7098	4.3321
H8	2.1352	2.5047	3.2532	1.0779	3.3097	2.2324	4.2119		4.3321	2.7098
H9	3.2524	4.1857	2.1848	3.2925	1.0787	2.2380	2.7098	4.3321		2.7124
H10	3.2524	4.1857	3.2925	2.1848	2.2380	1.0787	4.3321	2.7098	2.7124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.664	N1	C3	H7	121.326
N1	C4	C6	107.664	N1	C4	H8	121.326
H2	N1	C3	125.040	H2	N1	C4	125.040
C3	N1	C4	109.920	C3	C5	C6	107.376
C3	C5	H9	125.741	C4	C6	C5	107.376
C4	C6	H10	125.741	C5	C3	H7	131.011
C5	C6	H10	126.883	C6	C4	H8	131.011
C6	C5	H9	126.883

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HSEh1PBE/TZVP

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	-0.121
2	H	0.242
3	C	-0.176
4	C	-0.176
5	C	-0.132
6	C	-0.132
7	H	0.122
8	H	0.122
9	H	0.125
10	H	0.125

<r²>	85.083
(<r²>)^1/2	9.224

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)