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	hartrees
Energy at 0K	-247.045547
Energy at 298.15K	-247.050488
HF Energy	-246.486575
Nuclear repulsion energy	192.743798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3168	0.50
2	A'	3220	3101	23.46
3	A'	3106	2992	29.82
4	A'	2064	1988	10.67
5	A'	1552	1495	0.78
6	A'	1377	1326	2.62
7	A'	1197	1153	20.26
8	A'	1168	1125	0.80
9	A'	1114	1073	6.54
10	A'	965	930	3.59
11	A'	879	847	48.17
12	A'	695	669	16.09
13	A'	565	544	17.44
14	A'	486	468	0.16
15	A'	416	401	3.63
16	A'	191	184	1.90
17	A"	3220	3101	3.89
18	A"	3111	2996	32.76
19	A"	1530	1473	1.29
20	A"	1267	1220	0.67
21	A"	1167	1124	0.79
22	A"	1127	1085	0.90
23	A"	1046	1008	0.19
24	A"	953	918	0.41
25	A"	826	795	0.04
26	A"	530	511	1.56
27	A"	185	179	4.06

Atom	x (Å)	y (Å)	z (Å)
H1	-0.715	-0.060	2.118
H2	-1.576	1.338	1.263
C3	-1.008	0.403	1.169
H4	-0.715	-0.060	-2.118
H5	-1.576	1.338	-1.263
C6	-1.008	0.403	-1.169
C7	0.000	0.276	0.000
H8	-1.445	-1.635	0.000
C9	-1.336	-0.554	0.000
N10	2.551	-0.466	0.000
C11	1.380	-0.138	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8514	1.0957	4.2367	3.7585	3.3330	2.2607	2.7390	2.2624	3.9137	2.9798
H2	1.8514		1.0982	3.7585	2.5251	2.6667	2.2815	3.2325	2.2872	4.6776	3.5364
C3	1.0957	1.0982		3.3330	2.6667	2.3387	1.5489	2.3897	1.5462	3.8455	2.7128
H4	4.2367	3.7585	3.3330		1.8514	1.0957	2.2607	2.7390	2.2624	3.9137	2.9798
H5	3.7585	2.5251	2.6667	1.8514		1.0982	2.2815	3.2325	2.2872	4.6776	3.5364
C6	3.3330	2.6667	2.3387	1.0957	1.0982		1.5489	2.3897	1.5462	3.8455	2.7128
C7	2.2607	2.2815	1.5489	2.2607	2.2815	1.5489		2.3956	1.5730	2.6568	1.4403
H8	2.7390	3.2325	2.3897	2.7390	3.2325	2.3897	2.3956		1.0863	4.1637	3.1969
C9	2.2624	2.2872	1.5462	2.2624	2.2872	1.5462	1.5730	1.0863		3.8885	2.7476
N10	3.9137	4.6776	3.8455	3.9137	4.6776	3.8455	2.6568	4.1637	3.8885		1.2166
C11	2.9798	3.5364	2.7128	2.9798	3.5364	2.7128	1.4403	3.1969	2.7476	1.2166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.112	H1	C3	C7	116.433
H1	C3	C9	116.786	H2	C3	C7	118.065
H2	C3	C9	118.769	C3	C7	C6	98.043
C3	C7	C9	59.372	C3	C7	C11	130.300
C3	C9	C6	98.270	C3	C9	C7	59.539
C3	C9	H8	129.567	H4	C6	H5	115.112
H4	C6	C7	116.433	H4	C6	C9	116.786
H5	C6	C7	118.065	H5	C6	C9	118.769
C6	C7	C9	59.372	C6	C7	C11	130.300
C6	C9	C7	59.539	C6	C9	H8	129.567
C7	C3	C9	61.089	C7	C6	C9	61.089
C7	C9	H8	127.583	C7	C11	N10	178.961
C9	C7	C11	131.476

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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