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	hartrees
Energy at 0K	-244.965126
Energy at 298.15K	-244.969726
Nuclear repulsion energy	192.069560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3155	1.08
2	A'	3391	3137	17.14
3	A'	3253	3010	0.34
4	A'	2221	2055	0.11
5	A'	1605	1485	6.09
6	A'	1420	1314	6.38
7	A'	1233	1141	6.36
8	A'	1181	1092	2.74
9	A'	1114	1030	4.29
10	A'	963	891	16.27
11	A'	900	833	11.35
12	A'	807	747	4.58
13	A'	610	565	4.14
14	A'	490	454	0.33
15	A'	429	397	1.05
16	A'	185	171	1.53
17	A"	3408	3153	2.08
18	A"	3256	3013	0.10
19	A"	1565	1448	0.65
20	A"	1332	1233	0.00
21	A"	1159	1072	0.16
22	A"	1136	1051	0.59
23	A"	1051	973	0.00
24	A"	960	889	0.02
25	A"	880	814	0.02
26	A"	520	481	0.60
27	A"	176	163	2.76

Atom	x (Å)	y (Å)	z (Å)
H1	0.171	-0.729	2.126
H2	-1.096	-1.777	1.243
C3	-0.240	-1.075	1.158
H4	0.171	-0.729	-2.126
H5	-1.096	-1.777	-1.243
C6	-0.240	-1.075	-1.158
C7	-0.240	-0.037	0.000
H8	1.863	-1.249	0.000
C9	0.760	-1.232	0.000
N10	0.038	2.619	0.000
C11	-0.085	1.407	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8655	1.1069	4.2515	3.7486	3.3272	2.2731	2.7664	2.2627	3.9676	3.0242
H2	1.8655		1.1099	3.7486	2.4867	2.6439	2.3035	3.2520	2.2990	4.7064	3.5642
C3	1.1069	1.1099		3.3272	2.6439	2.3156	1.5550	2.4070	1.5381	3.8804	2.7428
H4	4.2515	3.7486	3.3272		1.8655	1.1069	2.2731	2.7664	2.2627	3.9676	3.0242
H5	3.7486	2.4867	2.6439	1.8655		1.1099	2.3035	3.2520	2.2990	4.7064	3.5642
C6	3.3272	2.6439	2.3156	1.1069	1.1099		1.5550	2.4070	1.5381	3.8804	2.7428
C7	2.2731	2.3035	1.5550	2.2731	2.3035	1.5550		2.4275	1.5589	2.6696	1.4518
H8	2.7664	3.2520	2.4070	2.7664	3.2520	2.4070	2.4275		1.1029	4.2766	3.2938
C9	2.2627	2.2990	1.5381	2.2627	2.2990	1.5381	1.5589	1.1029		3.9180	2.7713
N10	3.9676	4.7064	3.8804	3.9676	4.7064	3.8804	2.6696	4.2766	3.9180		1.2178
C11	3.0242	3.5642	2.7428	3.0242	3.5642	2.7428	1.4518	3.2938	2.7713	1.2178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.600	H1	C3	C7	116.266
H1	C3	C9	116.672	H2	C3	C7	118.667
H2	C3	C9	119.618	C3	C7	C6	96.243
C3	C7	C9	59.200	C3	C7	C11	131.585
C3	C9	C6	97.657	C3	C9	C7	60.273
C3	C9	H8	130.675	H4	C6	H5	114.600
H4	C6	C7	116.266	H4	C6	C9	116.672
H5	C6	C7	118.667	H5	C6	C9	119.618
C6	C7	C9	59.200	C6	C7	C11	131.585
C6	C9	C7	60.273	C6	C9	H8	130.675
C7	C3	C9	60.527	C7	C6	C9	60.527
C7	C9	H8	130.782	C7	C11	N10	179.664
C9	C7	C11	133.957

All results from a given calculation for C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: BLYP/STO-3G

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	H	0.095
2	H	0.089
3	C	-0.124
4	H	0.095
5	H	0.089
6	C	-0.124
7	C	-0.031
8	H	0.107
9	C	-0.080
10	N	-0.174
11	C	0.057

	x	y	z	Total
	0.377	-3.079	0.000	3.102
CHELPG
AIM
ESP

	x	y	z
x	3.100	0.076	0.000
y	0.076	6.860	0.000
z	0.000	0.000	3.989

<r²>	152.058
(<r²>)^1/2	12.331

All results from a given calculation for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)