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	hartrees
Energy at 0K	-247.974880
Energy at 298.15K	-247.979868
HF Energy	-247.974880
Nuclear repulsion energy	198.087658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3146	0.00
2	A'	3123	3085	8.97
3	A'	3012	2975	38.16
4	A'	2244	2217	70.01
5	A'	1486	1468	3.30
6	A'	1373	1356	4.22
7	A'	1165	1151	0.31
8	A'	1095	1081	13.22
9	A'	1071	1058	3.08
10	A'	920	909	4.28
11	A'	884	874	39.72
12	A'	774	764	9.39
13	A'	607	600	20.18
14	A'	512	506	0.07
15	A'	416	411	0.82
16	A'	189	187	2.77
17	A"	3125	3087	1.70
18	A"	3017	2981	23.96
19	A"	1435	1417	0.85
20	A"	1261	1246	0.01
21	A"	1112	1099	0.14
22	A"	1047	1035	0.04
23	A"	995	983	0.49
24	A"	914	903	0.07
25	A"	835	825	0.02
26	A"	539	532	0.49
27	A"	184	181	5.16

Atom	x (Å)	y (Å)	z (Å)
H1	-0.135	0.676	2.088
H2	1.150	1.690	1.237
C3	0.287	1.021	1.141
H4	-0.135	0.676	-2.088
H5	1.150	1.690	-1.237
C6	0.287	1.021	-1.141
C7	0.287	0.033	0.000
H8	-1.744	1.161	0.000
C9	-0.661	1.208	0.000
N10	-0.212	-2.499	0.000
C11	-0.000	-1.350	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8440	1.0917	4.1753	3.7051	3.2746	2.2249	2.6801	2.2176	3.8008	2.9123
H2	1.8440		1.0959	3.7051	2.4733	2.6167	2.2400	3.1909	2.2447	4.5746	3.4769
C3	1.0917	1.0959		3.2746	2.6167	2.2827	1.5092	2.3340	1.4954	3.7332	2.6463
H4	4.1753	3.7051	3.2746		1.8440	1.0917	2.2249	2.6801	2.2176	3.8008	2.9123
H5	3.7051	2.4733	2.6167	1.8440		1.0959	2.2400	3.1909	2.2447	4.5746	3.4769
C6	3.2746	2.6167	2.2827	1.0917	1.0959		1.5092	2.3340	1.4954	3.7332	2.6463
C7	2.2249	2.2400	1.5092	2.2249	2.2400	1.5092		2.3233	1.5098	2.5805	1.4122
H8	2.6801	3.1909	2.3340	2.6801	3.1909	2.3340	2.3233		1.0842	3.9675	3.0569
C9	2.2176	2.2447	1.4954	2.2176	2.2447	1.4954	1.5098	1.0842		3.7341	2.6419
N10	3.8008	4.5746	3.7332	3.8008	4.5746	3.7332	2.5805	3.9675	3.7341		1.1685
C11	2.9123	3.4769	2.6463	2.9123	3.4769	2.6463	1.4122	3.0569	2.6419	1.1685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.910	H1	C3	C7	116.699
H1	C3	C9	117.149	H2	C3	C7	117.726
H2	C3	C9	119.250	C3	C7	C6	98.269
C3	C7	C9	59.383	C3	C7	C11	129.837
C3	C9	C6	99.500	C3	C9	C7	60.289
C3	C9	H8	128.884	H4	C6	H5	114.910
H4	C6	C7	116.699	H4	C6	C9	117.149
H5	C6	C7	117.726	H5	C6	C9	119.250
C6	C7	C9	59.383	C6	C7	C11	129.837
C6	C9	C7	60.289	C6	C9	H8	128.884
C7	C3	C9	60.328	C7	C6	C9	60.328
C7	C9	H8	126.394	C7	C11	N10	178.720
C9	C7	C11	129.377

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.080
2	H	0.070
3	C	-0.057
4	H	0.080
5	H	0.070
6	C	-0.057
7	C	0.157
8	H	0.104
9	C	-0.095
10	N	0.065
11	C	-0.418

	x	y	z	Total
	-0.031	4.161	0.000	4.161
CHELPG
AIM
ESP

	x	y	z
x	7.044	0.456	0.000
y	0.456	11.764	0.000
z	0.000	0.000	8.099

<r²>	145.048
(<r²>)^1/2	12.044

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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