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	hartrees
Energy at 0K	-208.873077
Energy at 298.15K	-208.879451
HF Energy	-208.873077
Nuclear repulsion energy	160.109324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3067	7.30
2	A'	3358	3044	6.81
3	A'	3314	3004	29.61
4	A'	3176	2879	20.34
5	A'	1829	1658	23.90
6	A'	1718	1557	15.29
7	A'	1558	1412	6.25
8	A'	1491	1352	29.28
9	A'	1450	1314	2.71
10	A'	1399	1268	0.19
11	A'	1209	1096	5.54
12	A'	1071	971	47.37
13	A'	1050	952	2.73
14	A'	990	898	0.69
15	A'	918	832	12.47
16	A'	894	810	5.01
17	A"	3202	2903	12.31
18	A"	1284	1163	0.38
19	A"	1121	1016	10.90
20	A"	1059	960	5.99
21	A"	1028	932	17.68
22	A"	777	704	44.97
23	A"	588	533	3.75
24	A"	398	360	12.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.138	0.430	0.000
C2	0.000	1.119	0.000
C3	-1.190	0.214	0.000
C4	-0.586	-1.057	0.000
C5	0.775	-0.863	0.000
H6	-0.097	1.768	0.869
H7	-0.097	1.768	-0.869
H8	-2.202	0.582	0.000
H9	-1.107	-1.992	0.000
H10	1.545	-1.608	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.3303	2.3384	2.2767	1.3435	2.0175	2.0175	3.3435	3.3025	2.0781
C2	1.3303		1.4954	2.2537	2.1284	1.0888	1.0888	2.2665	3.3021	3.1339
C3	2.3384	1.4954		1.4075	2.2410	2.0895	2.0895	1.0768	2.2074	3.2860
C4	2.2767	2.2537	1.4075		1.3743	2.9960	2.9960	2.3025	1.0703	2.2002
C5	1.3435	2.1284	2.2410	1.3743		2.9051	2.9051	3.3094	2.1944	1.0708
H6	2.0175	1.0888	2.0895	2.9960	2.9051		1.7376	2.5674	3.9891	3.8531
H7	2.0175	1.0888	2.0895	2.9960	2.9051	1.7376		2.5674	3.9891	3.8531
H8	3.3435	2.2665	1.0768	2.3025	3.3094	2.5674	2.5674		2.7977	4.3399
H9	3.3025	3.3021	2.2074	1.0703	2.1944	3.9891	3.9891	2.7977		2.6792
H10	2.0781	3.1339	3.2860	2.2002	1.0708	3.8531	3.8531	4.3399	2.6792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	111.560	N1	C2	H6	112.639
N1	C2	H7	112.639	N1	C5	C4	113.794
N1	C5	H10	118.364	C2	N1	C5	105.505
C2	C3	C4	101.812	C2	C3	H8	122.723
C3	C2	H6	106.853	C3	C2	H7	106.853
C3	C4	C5	107.329	C3	C4	H9	125.411
C4	C3	H8	135.464	C4	C5	H10	127.842
C5	C4	H9	127.260	H6	C2	H7	105.868

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

using model chemistry: HF/Def2TZVPP

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	-0.370
2	C	0.180
3	C	-0.171
4	C	-0.096
5	C	0.059
6	H	0.057
7	H	0.057
8	H	0.095
9	H	0.112
10	H	0.078

	x	y	z	Total
	-2.010	1.020	0.000	2.254
CHELPG
AIM
ESP

	x	y	z
x	7.554	0.715	0.000
y	0.715	8.369	0.000
z	0.000	0.000	4.928

<r²>	86.198
(<r²>)^1/2	9.284

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

using model chemistry: HF/Def2TZVPP

States and conformations

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