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	hartrees
Energy at 0K	-247.899183
Energy at 298.15K	-247.904181
Nuclear repulsion energy	197.538424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3164	0.06
2	A'	3131	3099	8.38
3	A'	3017	2986	35.87
4	A'	2255	2232	59.03
5	A'	1489	1474	3.88
6	A'	1378	1364	3.09
7	A'	1166	1154	0.59
8	A'	1097	1086	9.56
9	A'	1071	1060	3.23
10	A'	921	911	7.87
11	A'	888	879	31.36
12	A'	776	768	8.55
13	A'	609	603	17.86
14	A'	519	514	0.25
15	A'	415	411	0.77
16	A'	192	190	2.80
17	A"	3133	3101	2.07
18	A"	3021	2990	22.20
19	A"	1432	1418	0.23
20	A"	1263	1250	0.02
21	A"	1111	1100	0.16
22	A"	1047	1036	0.10
23	A"	994	984	0.64
24	A"	914	905	0.05
25	A"	834	826	0.01
26	A"	541	535	0.27
27	A"	185	183	5.16

Atom	x (Å)	y (Å)	z (Å)
H1	-0.148	0.683	2.092
H2	1.131	1.704	1.232
C3	0.269	1.028	1.141
H4	-0.148	0.683	-2.092
H5	1.131	1.704	-1.232
C6	0.269	1.028	-1.141
C7	0.269	0.034	0.000
H8	-1.771	1.174	0.000
C9	-0.686	1.209	0.000
N10	-0.153	-2.516	0.000
C11	0.023	-1.356	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8494	1.0943	4.1839	3.7048	3.2784	2.2296	2.6930	2.2232	3.8218	2.9262
H2	1.8494		1.0988	3.7048	2.4631	2.6134	2.2467	3.1972	2.2500	4.5796	3.4799
C3	1.0943	1.0988		3.2784	2.6134	2.2827	1.5135	2.3428	1.4993	3.7471	2.6550
H4	4.1839	3.7048	3.2784		1.8494	1.0943	2.2296	2.6930	2.2232	3.8218	2.9262
H5	3.7048	2.4631	2.6134	1.8494		1.0988	2.2467	3.1972	2.2500	4.5796	3.4799
C6	3.2784	2.6134	2.2827	1.0943	1.0988		1.5135	2.3428	1.4993	3.7471	2.6550
C7	2.2296	2.2467	1.5135	2.2296	2.2467	1.5135		2.3375	1.5144	2.5848	1.4122
H8	2.6930	3.1972	2.3428	2.6930	3.1972	2.3428	2.3375		1.0862	4.0292	3.1020
C9	2.2232	2.2500	1.4993	2.2232	2.2500	1.4993	1.5144	1.0862		3.7631	2.6617
N10	3.8218	4.5796	3.7471	3.8218	4.5796	3.7471	2.5848	4.0292	3.7631		1.1728
C11	2.9262	3.4799	2.6550	2.9262	3.4799	2.6550	1.4122	3.1020	2.6617	1.1728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.978	H1	C3	C7	116.595
H1	C3	C9	117.145	H2	C3	C7	117.763
H2	C3	C9	119.194	C3	C7	C6	97.898
C3	C7	C9	59.362	C3	C7	C11	130.290
C3	C9	C6	99.150	C3	C9	C7	60.289
C3	C9	H8	129.259	H4	C6	H5	114.978
H4	C6	C7	116.595	H4	C6	C9	117.145
H5	C6	C7	117.763	H5	C6	C9	119.194
C6	C7	C9	59.362	C6	C7	C11	130.290
C6	C9	C7	60.289	C6	C9	H8	129.259
C7	C3	C9	60.348	C7	C6	C9	60.348
C7	C9	H8	127.242	C7	C11	N10	178.576
C9	C7	C11	130.844

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.148
2	H	0.132
3	C	-0.320
4	H	0.148
5	H	0.132
6	C	-0.320
7	C	0.159
8	H	0.151
9	C	-0.095
10	N	-0.390
11	C	0.255

	x	y	z	Total
	-0.127	3.997	0.000	3.999
CHELPG
AIM
ESP

	x	y	z
x	6.209	0.427	0.000
y	0.427	10.693	0.000
z	0.000	0.000	7.352

<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: PBEPBE/6-31G(2df,p)

States and conformations

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