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	hartrees
Energy at 0K	-247.421829
Energy at 298.15K	-247.426989
HF Energy	-246.606643
Nuclear repulsion energy	198.371995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3120	0.09
2	A'	3256	3056	11.87
3	A'	3156	2963	29.80
4	A'	2442	2292	44.31
5	A'	1596	1498	3.05
6	A'	1461	1371	3.76
7	A'	1240	1164	1.58
8	A'	1180	1108	11.10
9	A'	1139	1069	3.64
10	A'	983	923	0.64
11	A'	931	874	46.83
12	A'	832	781	12.70
13	A'	634	595	22.89
14	A'	519	487	0.80
15	A'	434	408	0.95
16	A'	193	181	3.18
17	A"	3257	3057	1.59
18	A"	3161	2967	17.53
19	A"	1545	1450	0.22
20	A"	1353	1270	0.00
21	A"	1192	1119	0.16
22	A"	1128	1059	0.06
23	A"	1068	1002	0.30
24	A"	976	916	0.02
25	A"	899	843	0.01
26	A"	551	518	0.23
27	A"	189	177	6.22

Atom	x (Å)	y (Å)	z (Å)
H1	-0.128	0.675	2.081
H2	1.147	1.691	1.240
C3	0.292	1.021	1.139
H4	-0.128	0.675	-2.081
H5	1.147	1.691	-1.240
C6	0.292	1.021	-1.139
C7	0.292	0.041	0.000
H8	-1.736	1.162	0.000
C9	-0.657	1.203	0.000
N10	-0.231	-2.495	0.000
C11	-0.001	-1.357	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8340	1.0875	4.1612	3.6992	3.2653	2.2154	2.6748	2.2110	3.7936	2.9109
H2	1.8340		1.0908	3.6992	2.4801	2.6153	2.2344	3.1830	2.2431	4.5785	3.4852
C3	1.0875	1.0908		3.2653	2.6153	2.2781	1.5029	2.3309	1.4942	3.7331	2.6529
H4	4.1612	3.6992	3.2653		1.8340	1.0875	2.2154	2.6748	2.2110	3.7936	2.9109
H5	3.6992	2.4801	2.6153	1.8340		1.0908	2.2344	3.1830	2.2431	4.5785	3.4852
C6	3.2653	2.6153	2.2781	1.0875	1.0908		1.5029	2.3309	1.4942	3.7331	2.6529
C7	2.2154	2.2344	1.5029	2.2154	2.2344	1.5029		2.3181	1.5014	2.5893	1.4279
H8	2.6748	3.1830	2.3309	2.6748	3.1830	2.3309	2.3181		1.0798	3.9552	3.0585
C9	2.2110	2.2431	1.4942	2.2110	2.2431	1.4942	1.5014	1.0798		3.7232	2.6429
N10	3.7936	4.5785	3.7331	3.7936	4.5785	3.7331	2.5893	3.9552	3.7232		1.1614
C11	2.9109	3.4852	2.6529	2.9109	3.4852	2.6529	1.4279	3.0585	2.6429	1.1614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.697	H1	C3	C7	116.659
H1	C3	C9	116.964	H2	C3	C7	118.097
H2	C3	C9	119.582	C3	C7	C6	98.558
C3	C7	C9	59.649	C3	C7	C11	129.673
C3	C9	C6	99.339	C3	C9	C7	60.226
C3	C9	H8	129.084	H4	C6	H5	114.697
H4	C6	C7	116.659	H4	C6	C9	116.964
H5	C6	C7	118.097	H5	C6	C9	119.582
C6	C7	C9	59.649	C6	C7	C11	129.673
C6	C9	C7	60.226	C6	C9	H8	129.084
C7	C3	C9	60.124	C7	C6	C9	60.124
C7	C9	H8	127.047	C7	C11	N10	179.510
C9	C7	C11	128.885

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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