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	hartrees
Energy at 0K	-243.682710
Energy at 298.15K	-243.687496
Nuclear repulsion energy	194.867203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3139	2.97
2	A'	3489	3125	31.61
3	A'	3345	2996	0.76
4	A'	2313	2071	0.28
5	A'	1625	1455	8.76
6	A'	1483	1328	7.10
7	A'	1268	1136	7.50
8	A'	1201	1076	8.11
9	A'	1136	1017	4.48
10	A'	990	886	25.07
11	A'	951	852	6.12
12	A'	889	796	8.54
13	A'	649	581	4.39
14	A'	519	464	0.51
15	A'	448	402	1.37
16	A'	193	173	1.52
17	A"	3503	3137	7.13
18	A"	3350	3000	4.36
19	A"	1562	1399	0.39
20	A"	1380	1236	0.98
21	A"	1185	1061	0.04
22	A"	1154	1034	0.60
23	A"	1067	955	0.01
24	A"	972	871	0.50
25	A"	922	825	0.00
26	A"	541	484	0.18
27	A"	180	161	2.61

Atom	x (Å)	y (Å)	z (Å)
H1	0.172	-0.723	2.102
H2	-1.065	-1.773	1.197
C3	-0.222	-1.065	1.135
H4	0.172	-0.723	-2.102
H5	-1.065	-1.773	-1.197
C6	-0.222	-1.065	-1.135
C7	-0.222	-0.039	0.000
H8	1.867	-1.212	0.000
C9	0.772	-1.196	0.000
N10	-0.013	2.587	0.000
C11	-0.104	1.382	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8579	1.0995	4.2044	3.6768	3.2788	2.2452	2.7448	2.2370	3.9252	2.9875
H2	1.8579		1.1020	3.6768	2.3943	2.5784	2.2690	3.2165	2.2672	4.6424	3.5087
C3	1.0995	1.1020		3.2788	2.5784	2.2694	1.5297	2.3824	1.5144	3.8305	2.7004
H4	4.2044	3.6768	3.2788		1.8579	1.0995	2.2452	2.7448	2.2370	3.9252	2.9875
H5	3.6768	2.3943	2.5784	1.8579		1.1020	2.2690	3.2165	2.2672	4.6424	3.5087
C6	3.2788	2.5784	2.2694	1.0995	1.1020		1.5297	2.3824	1.5144	3.8305	2.7004
C7	2.2452	2.2690	1.5297	2.2452	2.2690	1.5297		2.3962	1.5255	2.6350	1.4265
H8	2.7448	3.2165	2.3824	2.7448	3.2165	2.3824	2.3962		1.0954	4.2389	3.2586
C9	2.2370	2.2672	1.5144	2.2370	2.2672	1.5144	1.5255	1.0954		3.8640	2.7234
N10	3.9252	4.6424	3.8305	3.9252	4.6424	3.8305	2.6350	4.2389	3.8640		1.2085
C11	2.9875	3.5087	2.7004	2.9875	3.5087	2.7004	1.4265	3.2586	2.7234	1.2085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.113	H1	C3	C7	116.331
H1	C3	C9	116.801	H2	C3	C7	118.210
H2	C3	C9	119.270	C3	C7	C6	95.765
C3	C7	C9	59.431	C3	C7	C11	131.941
C3	C9	C6	97.053	C3	C9	C7	60.425
C3	C9	H8	131.131	H4	C6	H5	115.113
H4	C6	C7	116.331	H4	C6	C9	116.801
H5	C6	C7	118.210	H5	C6	C9	119.270
C6	C7	C9	59.431	C6	C7	C11	131.941
C6	C9	C7	60.425	C6	C9	H8	131.131
C7	C3	C9	60.145	C7	C6	C9	60.145
C7	C9	H8	131.506	C7	C11	N10	179.628
C9	C7	C11	134.583

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

using model chemistry: LSDA/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	0.119
2	H	0.112
3	C	-0.168
4	H	0.119
5	H	0.112
6	C	-0.168
7	C	-0.040
8	H	0.131
9	C	-0.101
10	N	-0.172
11	C	0.055

	x	y	z	Total
	0.447	-3.167	0.000	3.198
CHELPG
AIM
ESP

	x	y	z
x	2.925	0.019	0.000
y	0.019	6.565	0.000
z	0.000	0.000	3.720

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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