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	hartrees
Energy at 0K	-248.154743
Energy at 298.15K	-248.159915
Nuclear repulsion energy	199.118994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3143	0.10
2	A'	3226	3080	8.64
3	A'	3111	2971	33.18
4	A'	2376	2268	67.88
5	A'	1549	1479	4.48
6	A'	1432	1367	3.78
7	A'	1213	1158	0.80
8	A'	1144	1092	9.69
9	A'	1111	1060	3.95
10	A'	959	916	1.76
11	A'	924	883	40.76
12	A'	831	794	10.21
13	A'	628	600	21.65
14	A'	543	518	0.58
15	A'	432	412	0.73
16	A'	198	189	3.14
17	A"	3227	3081	1.46
18	A"	3117	2975	21.46
19	A"	1488	1421	0.32
20	A"	1316	1257	0.03
21	A"	1155	1103	0.16
22	A"	1091	1042	0.09
23	A"	1033	987	0.72
24	A"	948	905	0.05
25	A"	871	831	0.02
26	A"	563	537	0.08
27	A"	191	182	5.94

Atom	x (Å)	y (Å)	z (Å)
H1	-0.145	0.682	2.077
H2	1.115	1.700	1.218
C3	0.265	1.024	1.133
H4	-0.145	0.682	-2.077
H5	1.115	1.700	-1.218
C6	0.265	1.024	-1.133
C7	0.265	0.038	0.000
H8	-1.763	1.158	0.000
C9	-0.686	1.191	0.000
N10	-0.146	-2.495	0.000
C11	0.031	-1.352	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8337	1.0851	4.1541	3.6722	3.2539	2.2128	2.6755	2.2059	3.7956	2.9125
H2	1.8337		1.0893	3.6722	2.4368	2.5897	2.2289	3.1719	2.2336	4.5468	3.4608
C3	1.0851	1.0893		3.2539	2.5897	2.2653	1.5016	2.3268	1.4887	3.7198	2.6430
H4	4.1541	3.6722	3.2539		1.8337	1.0851	2.2128	2.6755	2.2059	3.7956	2.9125
H5	3.6722	2.4368	2.5897	1.8337		1.0893	2.2289	3.1719	2.2336	4.5468	3.4608
C6	3.2539	2.5897	2.2653	1.0851	1.0893		1.5016	2.3268	1.4887	3.7198	2.6430
C7	2.2128	2.2289	1.5016	2.2128	2.2289	1.5016		2.3168	1.4945	2.5666	1.4103
H8	2.6755	3.1719	2.3268	2.6755	3.1719	2.3268	2.3168		1.0771	3.9954	3.0856
C9	2.2059	2.2336	1.4887	2.2059	2.2336	1.4887	1.4945	1.0771		3.7253	2.6423
N10	3.7956	4.5468	3.7198	3.7956	4.5468	3.7198	2.5666	3.9954	3.7253		1.1563
C11	2.9125	3.4608	2.6430	2.9125	3.4608	2.6430	1.4103	3.0856	2.6423	1.1563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.985	H1	C3	C7	116.704
H1	C3	C9	117.112	H2	C3	C7	117.824
H2	C3	C9	119.280	C3	C7	C6	97.933
C3	C7	C9	59.586	C3	C7	C11	130.344
C3	C9	C6	99.080	C3	C9	C7	60.442
C3	C9	H8	129.459	H4	C6	H5	114.985
H4	C6	C7	116.704	H4	C6	C9	117.112
H5	C6	C7	117.824	H5	C6	C9	119.280
C6	C7	C9	59.586	C6	C7	C11	130.344
C6	C9	C7	60.442	C6	C9	H8	129.459
C7	C3	C9	59.971	C7	C6	C9	59.971
C7	C9	H8	127.820	C7	C11	N10	179.221
C9	C7	C11	130.891

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

using model chemistry: mPW1PW91/6-31G(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	0.169
2	H	0.152
3	C	-0.343
4	H	0.169
5	H	0.152
6	C	-0.343
7	C	0.092
8	H	0.175
9	C	-0.120
10	N	-0.375
11	C	0.274

	x	y	z	Total
	-0.138	4.060	0.000	4.062
CHELPG
AIM
ESP

	x	y	z
x	6.045	0.367	0.000
y	0.367	10.141	0.000
z	0.000	0.000	7.132

<r²>	143.430
(<r²>)^1/2	11.976

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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