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	hartrees
Energy at 0K	-210.125928
Energy at 298.15K	-210.132025
HF Energy	-210.125928
Nuclear repulsion energy	161.346824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3740	3559	65.52
2	A₁	3313	3153	0.11
3	A₁	3291	3132	4.00
4	A₁	1537	1462	9.84
5	A₁	1461	1390	3.95
6	A₁	1199	1141	3.41
7	A₁	1114	1060	8.30
8	A₁	1055	1003	26.70
9	A₁	903	859	0.18
10	A₂	888	845	0.00
11	A₂	692	659	0.00
12	A₂	634	604	0.00
13	B₁	838	797	2.83
14	B₁	742	706	128.14
15	B₁	649	617	0.78
16	B₁	486	463	81.85
17	B₂	3307	3147	4.72
18	B₂	3280	3121	2.60
19	B₂	1612	1534	4.50
20	B₂	1500	1428	7.00
21	B₂	1324	1260	2.55
22	B₂	1180	1123	3.70
23	B₂	1086	1034	24.67
24	B₂	877	835	1.36

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.121
C3	1.120	0.332
C4	-1.120	0.332
C5	0.710	-0.980
C6	-0.710	-0.980
H7	2.107	0.766
H8	-2.107	0.766
H9	1.358	-1.844
H10	-1.358	-1.844

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0039	1.3677	1.3677	2.2140	2.2140	2.1362	2.1362	3.2571	3.2571
H2	1.0039		2.1107	2.1107	3.1812	3.1812	2.5052	2.5052	4.1906	4.1906
C3	1.3677	2.1107		2.2396	1.3743	2.2515	1.0786	3.2561	2.1882	3.2973
C4	1.3677	2.1107	2.2396		2.2515	1.3743	3.2561	1.0786	3.2973	2.1882
C5	2.2140	3.1812	1.3743	2.2515		1.4201	2.2362	3.3144	1.0796	2.2412
C6	2.2140	3.1812	2.2515	1.3743	1.4201		3.3144	2.2362	2.2412	1.0796
H7	2.1362	2.5052	1.0786	3.2561	2.2362	3.3144		4.2143	2.7148	4.3379
H8	2.1362	2.5052	3.2561	1.0786	3.3144	2.2362	4.2143		4.3379	2.7148
H9	3.2571	4.1906	2.1882	3.2973	1.0796	2.2412	2.7148	4.3379		2.7163
H10	3.2571	4.1906	3.2973	2.1882	2.2412	1.0796	4.3379	2.7148	2.7163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.692	N1	C3	H7	121.218
N1	C4	C6	107.692	N1	C4	H8	121.218
H2	N1	C3	125.040	H2	N1	C4	125.040
C3	N1	C4	109.920	C3	C5	C6	107.348
C3	C5	H9	125.758	C4	C6	C5	107.348
C4	C6	H10	125.758	C5	C3	H7	131.090
C5	C6	H10	126.895	C6	C4	H8	131.090
C6	C5	H9	126.895

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: mPW1PW91/6-31G**

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	-0.525
2	H	0.288
3	C	0.047
4	C	0.047
5	C	-0.178
6	C	-0.178
7	H	0.133
8	H	0.133
9	H	0.116
10	H	0.116

<r²>	84.753
(<r²>)^1/2	9.206

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)