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	hartrees
Energy at 0K	-247.602383
Energy at 298.15K	-247.607464
HF Energy	-246.648869
Nuclear repulsion energy	198.230451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3117	0.21
2	A'	3240	3068	12.91
3	A'	3129	2963	30.48
4	A'	2201	2085	16.77
5	A'	1564	1481	1.98
6	A'	1427	1351	5.33
7	A'	1217	1152	0.54
8	A'	1150	1089	18.53
9	A'	1117	1058	2.77
10	A'	960	909	3.41
11	A'	911	863	47.22
12	A'	765	725	19.08
13	A'	623	590	20.92
14	A'	507	480	0.14
15	A'	424	401	1.33
16	A'	183	173	2.69
17	A"	3242	3071	0.77
18	A"	3136	2970	19.14
19	A"	1518	1438	1.05
20	A"	1322	1252	0.16
21	A"	1171	1109	0.07
22	A"	1100	1042	0.05
23	A"	1051	996	0.21
24	A"	956	906	0.10
25	A"	886	839	0.00
26	A"	547	518	0.52
27	A"	187	177	5.37

Atom	x (Å)	y (Å)	z (Å)
H1	-0.675	-0.046	2.078
H2	-1.554	1.330	1.236
C3	-0.978	0.410	1.139
H4	-0.675	-0.046	-2.078
H5	-1.554	1.330	-1.236
C6	-0.978	0.410	-1.139
C7	0.000	0.317	0.000
H8	-1.302	-1.592	0.000
C9	-1.274	-0.512	0.000
N10	2.448	-0.538	0.000
C11	1.334	-0.159	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8372	1.0868	4.1554	3.6942	3.2629	2.2145	2.6643	2.2120	3.7832	2.8922
H2	1.8372		1.0898	3.6942	2.4719	2.6112	2.2292	3.1822	2.2359	4.5864	3.4763
C3	1.0868	1.0898		3.2629	2.6112	2.2779	1.5041	2.3256	1.4950	3.7329	2.6392
H4	4.1554	3.6942	3.2629		1.8372	1.0868	2.2145	2.6643	2.2120	3.7832	2.8922
H5	3.6942	2.4719	2.6112	1.8372		1.0898	2.2292	3.1822	2.2359	4.5864	3.4763
C6	3.2629	2.6112	2.2779	1.0868	1.0898		1.5041	2.3256	1.4950	3.7329	2.6392
C7	2.2145	2.2292	1.5041	2.2145	2.2292	1.5041		2.3103	1.5201	2.5931	1.4161
H8	2.6643	3.1822	2.3256	2.6643	3.1822	2.3256	2.3103		1.0799	3.8957	3.0000
C9	2.2120	2.2359	1.4950	2.2120	2.2359	1.4950	1.5201	1.0799		3.7225	2.6318
N10	3.7832	4.5864	3.7329	3.7832	4.5864	3.7329	2.5931	3.8957	3.7225		1.1770
C11	2.8922	3.4763	2.6392	2.8922	3.4763	2.6392	1.4161	3.0000	2.6318	1.1770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.139	H1	C3	C7	116.536
H1	C3	C9	117.024	H2	C3	C7	117.613
H2	C3	C9	118.929	C3	C7	C6	98.438
C3	C7	C9	59.253	C3	C7	C11	129.290
C3	C9	C6	99.247	C3	C9	C7	59.842
C3	C9	H8	128.440	H4	C6	H5	115.139
H4	C6	C7	116.536	H4	C6	C9	117.024
H5	C6	C7	117.613	H5	C6	C9	118.929
C6	C7	C9	59.253	C6	C7	C11	129.290
C6	C9	C7	59.842	C6	C9	H8	128.440
C7	C3	C9	60.905	C7	C6	C9	60.905
C7	C9	H8	124.527	C7	C11	N10	179.130
C9	C7	C11	127.322

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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