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: MP3/6-31+G**

States and conformations

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-0.142	0.682	2.075
H2	1.114	1.704	1.234
C3	0.270	1.028	1.137
H4	-0.142	0.682	-2.075
H5	1.114	1.704	-1.234
C6	0.270	1.028	-1.137
C7	0.270	0.047	0.000
H8	-1.757	1.172	0.000
C9	-0.683	1.193	0.000
N10	-0.161	-2.507	0.000
C11	0.029	-1.362	0.000

Atom - Atom Distances (Å)

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8252	1.0822	4.1507	3.6840	3.2569	2.2089	2.6746	2.2046	3.8045	2.9174
H2	1.8252		1.0853	3.6840	2.4672	2.6051	2.2311	3.1692	2.2386	4.5692	3.4778
C3	1.0822	1.0853		3.2569	2.6051	2.2734	1.5014	2.3281	1.4924	3.7383	2.6573
H4	4.1507	3.6840	3.2569		1.8252	1.0822	2.2089	2.6746	2.2046	3.8045	2.9174
H5	3.6840	2.4672	2.6051	1.8252		1.0853	2.2311	3.1692	2.2386	4.5692	3.4778
C6	3.2569	2.6051	2.2734	1.0822	1.0853		1.5014	2.3281	1.4924	3.7383	2.6573
C7	2.2089	2.2311	1.5014	2.2089	2.2311	1.5014		2.3179	1.4899	2.5903	1.4293
H8	2.6746	3.1692	2.3281	2.6746	3.1692	2.3281	2.3179		1.0739	4.0102	3.0997
C9	2.2046	2.2386	1.4924	2.2046	2.2386	1.4924	1.4899	1.0739		3.7362	2.6516
N10	3.8045	4.5692	3.7383	3.8045	4.5692	3.7383	2.5903	4.0102	3.7362		1.1610
C11	2.9174	3.4778	2.6573	2.9174	3.4778	2.6573	1.4293	3.0997	2.6516	1.1610

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H1	C3	H2	114.720		H1	C3	C7	116.576
H1	C3	C9	116.911		H2	C3	C7	118.313
H2	C3	C9	119.728		C3	C7	C6	98.414
C3	C7	C9	59.852		C3	C7	C11	130.089
C3	C9	C6	99.225		C3	C9	C7	60.457
C3	C9	H8	129.516		H4	C6	H5	114.720
H4	C6	C7	116.576		H4	C6	C9	116.911
H5	C6	C7	118.313		H5	C6	C9	119.728
C6	C7	C9	59.852		C6	C7	C11	130.089
C6	C9	C7	60.457		C6	C9	H8	129.516
C7	C3	C9	59.691		C7	C6	C9	59.691
C7	C9	H8	128.663		C7	C11	N10	179.707
C9	C7	C11	130.532