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	hartrees
Energy at 0K	-248.050970
Energy at 298.15K	-248.056168
Nuclear repulsion energy	197.494848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3155	0.07
2	A'	3259	3085	14.69
3	A'	3149	2981	32.06
4	A'	2335	2210	89.11
5	A'	1572	1488	3.10
6	A'	1448	1371	6.47
7	A'	1213	1148	0.67
8	A'	1187	1124	19.23
9	A'	1134	1073	3.87
10	A'	972	920	2.18
11	A'	938	888	48.27
12	A'	819	775	5.38
13	A'	622	589	22.68
14	A'	538	510	0.98
15	A'	441	418	1.38
16	A'	204	193	2.52
17	A"	3261	3087	1.88
18	A"	3154	2985	17.46
19	A"	1530	1449	1.51
20	A"	1318	1247	0.10
21	A"	1181	1118	0.96
22	A"	1126	1066	0.03
23	A"	1049	993	0.18
24	A"	971	919	0.63
25	A"	862	816	0.02
26	A"	561	531	0.87
27	A"	194	184	4.49

Atom	x (Å)	y (Å)	z (Å)
H1	-0.161	0.694	2.088
H2	1.095	1.709	1.229
C3	0.247	1.034	1.142
H4	-0.161	0.694	-2.088
H5	1.095	1.709	-1.229
C6	0.247	1.034	-1.142
C7	0.247	0.034	0.000
H8	-1.792	1.200	0.000
C9	-0.716	1.203	0.000
N10	-0.086	-2.524	0.000
C11	0.064	-1.360	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8291	1.0847	4.1762	3.6889	3.2732	2.2275	2.6976	2.2197	3.8367	2.9379
H2	1.8291		1.0877	3.6889	2.4574	2.6068	2.2438	3.1789	2.2464	4.5629	3.4630
C3	1.0847	1.0877		3.2732	2.6068	2.2838	1.5178	2.3426	1.5031	3.7512	2.6588
H4	4.1762	3.6889	3.2732		1.8291	1.0847	2.2275	2.6976	2.2197	3.8367	2.9379
H5	3.6889	2.4574	2.6068	1.8291		1.0877	2.2438	3.1789	2.2464	4.5629	3.4630
C6	3.2732	2.6068	2.2838	1.0847	1.0877		1.5178	2.3426	1.5031	3.7512	2.6588
C7	2.2275	2.2438	1.5178	2.2275	2.2438	1.5178		2.3486	1.5143	2.5793	1.4062
H8	2.6976	3.1789	2.3426	2.6976	3.1789	2.3426	2.3486		1.0761	4.0956	3.1622
C9	2.2197	2.2464	1.5031	2.2197	2.2464	1.5031	1.5143	1.0761		3.7795	2.6793
N10	3.8367	4.5629	3.7512	3.8367	4.5629	3.7512	2.5793	4.0956	3.7795		1.1731
C11	2.9379	3.4630	2.6588	2.9379	3.4630	2.6588	1.4062	3.1622	2.6793	1.1731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.690	H1	C3	C7	116.740
H1	C3	C9	117.218	H2	C3	C7	117.955
H2	C3	C9	119.373	C3	C7	C6	97.586
C3	C7	C9	59.433	C3	C7	C11	130.783
C3	C9	C6	98.878	C3	C9	C7	60.398
C3	C9	H8	129.802	H4	C6	H5	114.690
H4	C6	C7	116.740	H4	C6	C9	117.218
H5	C6	C7	117.955	H5	C6	C9	119.373
C6	C7	C9	59.433	C6	C7	C11	130.783
C6	C9	C7	60.398	C6	C9	H8	129.802
C7	C3	C9	60.168	C7	C6	C9	60.168
C7	C9	H8	129.307	C7	C11	N10	179.912
C9	C7	C11	133.068

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

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	H	0.201
2	H	0.185
3	C	-0.295
4	H	0.201
5	H	0.185
6	C	-0.295
7	C	-0.067
8	H	0.205
9	C	-0.115
10	N	-0.285
11	C	0.080

	x	y	z	Total
	-0.359	4.117	0.000	4.133
CHELPG
AIM
ESP

	x	y	z
x	5.542	0.257	0.000
y	0.257	10.110	0.000
z	0.000	0.000	6.697

<r²>	145.959
(<r²>)^1/2	12.081

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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