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	hartrees
Energy at 0K	-248.105665
Energy at 298.15K	-248.110622
Nuclear repulsion energy	196.922452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3162	0.61
2	A'	3110	3093	10.99
3	A'	3002	2985	43.51
4	A'	2238	2226	57.74
5	A'	1491	1482	3.47
6	A'	1361	1354	3.54
7	A'	1156	1149	0.57
8	A'	1109	1103	7.71
9	A'	1071	1066	4.23
10	A'	921	916	4.57
11	A'	874	869	33.28
12	A'	739	735	5.57
13	A'	590	587	19.12
14	A'	516	513	0.24
15	A'	413	410	0.76
16	A'	193	192	2.92
17	A"	3112	3095	4.17
18	A"	3004	2988	26.76
19	A"	1448	1440	0.00
20	A"	1245	1239	0.00
21	A"	1107	1101	0.13
22	A"	1059	1053	0.12
23	A"	996	991	0.66
24	A"	915	910	0.00
25	A"	808	803	0.03
26	A"	536	533	0.33
27	A"	186	185	5.37

Atom	x (Å)	y (Å)	z (Å)
H1	-0.153	0.685	2.096
H2	1.132	1.700	1.247
C3	0.269	1.029	1.148
H4	-0.153	0.685	-2.096
H5	1.132	1.700	-1.247
C6	0.269	1.029	-1.148
C7	0.269	0.031	0.000
H8	-1.770	1.190	0.000
C9	-0.686	1.220	0.000
N10	-0.150	-2.521	0.000
C11	0.023	-1.362	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8443	1.0930	4.1924	3.7229	3.2900	2.2362	2.6954	2.2280	3.8310	2.9353
H2	1.8443		1.0975	3.7229	2.4946	2.6333	2.2554	3.1999	2.2565	4.5846	3.4874
C3	1.0930	1.0975		3.2900	2.6333	2.2968	1.5217	2.3461	1.5058	3.7550	2.6639
H4	4.1924	3.7229	3.2900		1.8443	1.0930	2.2362	2.6954	2.2280	3.8310	2.9353
H5	3.7229	2.4946	2.6333	1.8443		1.0975	2.2554	3.1999	2.2565	4.5846	3.4874
C6	3.2900	2.6333	2.2968	1.0930	1.0975		1.5217	2.3461	1.5058	3.7550	2.6639
C7	2.2362	2.2554	1.5217	2.2362	2.2554	1.5217		2.3459	1.5249	2.5862	1.4143
H8	2.6954	3.1999	2.3461	2.6954	3.1999	2.3461	2.3459		1.0847	4.0498	3.1189
C9	2.2280	2.2565	1.5058	2.2280	2.2565	1.5058	1.5249	1.0847		3.7791	2.6769
N10	3.8310	4.5846	3.7550	3.8310	4.5846	3.7550	2.5862	4.0498	3.7791		1.1722
C11	2.9353	3.4874	2.6639	2.9353	3.4874	2.6639	1.4143	3.1189	2.6769	1.1722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.689	H1	C3	C7	116.621
H1	C3	C9	117.144	H2	C3	C7	117.977
H2	C3	C9	119.350	C3	C7	C6	97.998
C3	C7	C9	59.241	C3	C7	C11	130.243
C3	C9	C6	99.397	C3	C9	C7	60.271
C3	C9	H8	129.100	H4	C6	H5	114.689
H4	C6	C7	116.621	H4	C6	C9	117.144
H5	C6	C7	117.977	H5	C6	C9	119.350
C6	C7	C9	59.241	C6	C7	C11	130.243
C6	C9	C7	60.271	C6	C9	H8	129.100
C7	C3	C9	60.488	C7	C6	C9	60.488
C7	C9	H8	127.230	C7	C11	N10	178.422
C9	C7	C11	131.180

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

using model chemistry: BLYP/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	0.120
2	H	0.104
3	C	-0.281
4	H	0.120
5	H	0.104
6	C	-0.281
7	C	0.218
8	H	0.122
9	C	-0.068
10	N	-0.373
11	C	0.216

	x	y	z	Total
	-0.119	4.000	0.000	4.002
CHELPG
AIM
ESP

	x	y	z
x	6.211	0.407	0.000
y	0.407	10.729	0.000
z	0.000	0.000	7.380

<r²>	146.262
(<r²>)^1/2	12.094

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

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

States and conformations

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