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	hartrees
Energy at 0K	-248.110769
Energy at 298.15K	-248.115902
Nuclear repulsion energy	198.690425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3147	0.15
2	A'	3217	3092	10.51
3	A'	3097	2976	35.23
4	A'	2366	2274	66.50
5	A'	1536	1476	4.58
6	A'	1417	1362	3.12
7	A'	1207	1160	0.33
8	A'	1125	1081	8.71
9	A'	1096	1053	3.23
10	A'	943	907	3.88
11	A'	916	880	36.97
12	A'	823	791	12.28
13	A'	632	607	22.71
14	A'	528	507	0.15
15	A'	428	411	0.71
16	A'	194	186	2.38
17	A"	3219	3094	1.24
18	A"	3102	2982	20.33
19	A"	1459	1402	0.41
20	A"	1318	1266	0.07
21	A"	1144	1099	0.13
22	A"	1072	1031	0.15
23	A"	1021	982	0.54
24	A"	935	899	0.09
25	A"	874	840	0.00
26	A"	552	530	0.52
27	A"	189	182	4.76

Atom	x (Å)	y (Å)	z (Å)
H1	-0.134	0.678	2.081
H2	1.142	1.697	1.219
C3	0.283	1.022	1.133
H4	-0.134	0.678	-2.081
H5	1.142	1.697	-1.219
C6	0.283	1.022	-1.133
C7	0.283	0.037	0.000
H8	-1.751	1.156	0.000
C9	-0.667	1.199	0.000
N10	-0.202	-2.496	0.000
C11	0.009	-1.352	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8469	1.0917	4.1628	3.6821	3.2594	2.2174	2.6791	2.2108	3.7963	2.9112
H2	1.8469		1.0959	3.6821	2.4375	2.5931	2.2317	3.1857	2.2375	4.5691	3.4740
C3	1.0917	1.0959		3.2594	2.5931	2.2658	1.5014	2.3323	1.4890	3.7279	2.6451
H4	4.1628	3.6821	3.2594		1.8469	1.0917	2.2174	2.6791	2.2108	3.7963	2.9112
H5	3.6821	2.4375	2.5931	1.8469		1.0959	2.2317	3.1857	2.2375	4.5691	3.4740
C6	3.2594	2.5931	2.2658	1.0917	1.0959		1.5014	2.3323	1.4890	3.7279	2.6451
C7	2.2174	2.2317	1.5014	2.2174	2.2317	1.5014		2.3219	1.5007	2.5790	1.4159
H8	2.6791	3.1857	2.3323	2.6791	3.1857	2.3323	2.3219		1.0851	3.9674	3.0648
C9	2.2108	2.2375	1.4890	2.2108	2.2375	1.4890	1.5007	1.0851		3.7238	2.6390
N10	3.7963	4.5691	3.7279	3.7963	4.5691	3.7279	2.5790	3.9674	3.7238		1.1632
C11	2.9112	3.4740	2.6451	2.9112	3.4740	2.6451	1.4159	3.0648	2.6390	1.1632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.175	H1	C3	C7	116.657
H1	C3	C9	117.054	H2	C3	C7	117.607
H2	C3	C9	119.125	C3	C7	C6	97.972
C3	C7	C9	59.469	C3	C7	C11	130.082
C3	C9	C6	99.079	C3	C9	C7	60.291
C3	C9	H8	129.266	H4	C6	H5	115.175
H4	C6	C7	116.657	H4	C6	C9	117.054
H5	C6	C7	117.607	H5	C6	C9	119.125
C6	C7	C9	59.469	C6	C7	C11	130.082
C6	C9	C7	60.291	C6	C9	H8	129.266
C7	C3	C9	60.240	C7	C6	C9	60.240
C7	C9	H8	127.044	C7	C11	N10	179.330
C9	C7	C11	129.583

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

using model chemistry: B1B95/cc-pVDZ

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	0.053
2	H	0.041
3	C	0.104
4	H	0.053
5	H	0.041
6	C	0.104
7	C	-0.161
8	H	0.035
9	C	-0.075
10	N	-0.121
11	C	-0.072

	x	y	z	Total
	-0.101	3.857	0.000	3.858
CHELPG
AIM
ESP

	x	y	z
x	6.096	0.463	0.000
y	0.463	10.127	0.000
z	0.000	0.000	7.189

<r²>	143.921
(<r²>)^1/2	11.997

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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