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	hartrees
Energy at 0K	-208.860413
Energy at 298.15K	-208.866781
HF Energy	-208.860413
Nuclear repulsion energy	162.307239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	966	878	0.81	1.65	0.59	0.74
2	A₁	1098	997	28.04	0.49	0.73	0.84
3	A₁	1149	1044	28.80	1.68	0.15	0.26
4	A₁	1253	1138	2.76	38.04	0.16	0.28
5	A₁	1529	1389	6.70	51.62	0.36	0.53
6	A₁	1630	1481	14.37	17.42	0.21	0.35
7	A₁	3385	3075	7.10	30.11	0.58	0.73
8	A₁	3409	3097	0.38	210.24	0.16	0.28
9	A₁	3915	3557	91.06	81.99	0.28	0.43
10	A₂	677	615	0.00	0.05	0.75	0.86
11	A₂	810	736	0.00	0.15	0.75	0.86
12	A₂	1000	908	0.00	0.97	0.75	0.86
13	B₁	495	450	105.89	1.13	0.75	0.86
14	B₁	682	620	0.69	0.70	0.75	0.86
15	B₁	825	750	158.81	0.29	0.75	0.86
16	B₁	974	885	0.04	0.97	0.75	0.86
17	B₂	945	859	2.80	3.94	0.75	0.86
18	B₂	1151	1046	21.68	2.97	0.75	0.86
19	B₂	1238	1124	1.12	4.94	0.75	0.86
20	B₂	1420	1290	0.88	0.30	0.75	0.86
21	B₂	1579	1435	7.91	2.88	0.75	0.86
22	B₂	1722	1565	8.28	1.48	0.75	0.86
23	B₂	3372	3064	4.51	98.28	0.75	0.86
24	B₂	3402	3091	10.94	3.61	0.75	0.86

Atom	y (Å)	z (Å)
N1	0.000	1.113
H2	0.000	2.104
C3	1.112	0.326
C4	-1.112	0.326
C5	0.713	-0.972
C6	-0.713	-0.972
H7	2.094	0.753
H8	-2.094	0.753
H9	1.358	-1.828
H10	-1.358	-1.828

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9909	1.3623	1.3623	2.2036	2.2036	2.1246	2.1246	3.2391	3.2391
H2	0.9909		2.0969	2.0969	3.1574	3.1574	2.4920	2.4920	4.1595	4.1595
C3	1.3623	2.0969		2.2240	1.3578	2.2399	1.0705	3.2341	2.1679	3.2769
C4	1.3623	2.0969	2.2240		2.2399	1.3578	3.2341	1.0705	3.2769	2.1679
C5	2.2036	3.1574	1.3578	2.2399		1.4270	2.2089	3.2947	1.0712	2.2410
C6	2.2036	3.1574	2.2399	1.3578	1.4270		3.2947	2.2089	2.2410	1.0712
H7	2.1246	2.4920	1.0705	3.2341	2.2089	3.2947		4.1877	2.6835	4.3094
H8	2.1246	2.4920	3.2341	1.0705	3.2947	2.2089	4.1877		4.3094	2.6835
H9	3.2391	4.1595	2.1679	3.2769	1.0712	2.2410	2.6835	4.3094		2.7151
H10	3.2391	4.1595	3.2769	2.1679	2.2410	1.0712	4.3094	2.6835	2.7151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.216	N1	C3	H7	121.235
N1	C4	C6	108.216	N1	C4	H8	121.235
H2	N1	C3	125.284	H2	N1	C4	125.284
C3	N1	C4	109.432	C3	C5	C6	107.068
C3	C5	H9	125.974	C4	C6	C5	107.068
C4	C6	H10	125.974	C5	C3	H7	130.549
C5	C6	H10	126.958	C6	C4	H8	130.549
C6	C5	H9	126.958

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/6-311G**

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	-0.400
2	H	0.232
3	C	0.087
4	C	0.087
5	C	-0.200
6	C	-0.200
7	H	0.104
8	H	0.104
9	H	0.093
10	H	0.093

<r²>	84.475
(<r²>)^1/2	9.191

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)