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	hartrees
Energy at 0K	-246.627130
Energy at 298.15K	-246.632581
Nuclear repulsion energy	199.437532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3101	0.07
2	A'	3350	3042	17.91
3	A'	3244	2946	39.24
4	A'	2594	2355	81.46
5	A'	1657	1504	4.14
6	A'	1517	1377	3.70
7	A'	1298	1178	1.17
8	A'	1240	1126	6.50
9	A'	1186	1077	6.07
10	A'	1034	939	0.43
11	A'	965	877	49.64
12	A'	902	819	10.76
13	A'	649	589	37.28
14	A'	584	530	0.87
15	A'	463	421	0.89
16	A'	211	192	3.00
17	A"	3351	3043	2.71
18	A"	3246	2948	28.38
19	A"	1598	1451	0.11
20	A"	1410	1281	0.00
21	A"	1240	1126	0.06
22	A"	1182	1073	0.11
23	A"	1105	1004	0.75
24	A"	1003	911	0.00
25	A"	927	842	0.16
26	A"	603	548	0.15
27	A"	208	189	6.73

Atom	x (Å)	y (Å)	z (Å)
H1	-0.693	-0.030	2.074
H2	-1.494	1.381	1.230
C3	-0.965	0.436	1.134
H4	-0.693	-0.030	-2.074
H5	-1.494	1.381	-1.230
C6	-0.965	0.436	-1.134
C7	0.000	0.275	0.000
H8	-1.433	-1.540	0.000
C9	-1.279	-0.475	0.000
N10	2.425	-0.571	0.000
C11	1.349	-0.199	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8283	1.0839	4.1472	3.6806	3.2523	2.2074	2.6699	2.2004	3.7828	2.9146
H2	1.8283		1.0869	3.6806	2.4605	2.6000	2.2286	3.1700	2.2366	4.5471	3.4768
C3	1.0839	1.0869		3.2523	2.6000	2.2673	1.4975	2.3256	1.4875	3.7134	2.6537
H4	4.1472	3.6806	3.2523		1.8283	1.0839	2.2074	2.6699	2.2004	3.7828	2.9146
H5	3.6806	2.4605	2.6000	1.8283		1.0869	2.2286	3.1700	2.2366	4.5471	3.4768
C6	3.2523	2.6000	2.2673	1.0839	1.0869		1.4975	2.3256	1.4875	3.7134	2.6537
C7	2.2074	2.2286	1.4975	2.2074	2.2286	1.4975		2.3128	1.4828	2.5680	1.4296
H8	2.6699	3.1700	2.3256	2.6699	3.1700	2.3256	2.3128		1.0765	3.9772	3.0877
C9	2.2004	2.2366	1.4875	2.2004	2.2366	1.4875	1.4828	1.0765		3.7049	2.6421
N10	3.7828	4.5471	3.7134	3.7828	4.5471	3.7134	2.5680	3.9772	3.7049		1.1385
C11	2.9146	3.4768	2.6537	2.9146	3.4768	2.6537	1.4296	3.0877	2.6421	1.1385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.753	H1	C3	C7	116.638
H1	C3	C9	116.805	H2	C3	C7	118.286
H2	C3	C9	119.820	C3	C7	C6	98.402
C3	C7	C9	59.881	C3	C7	C11	130.060
C3	C9	C6	99.297	C3	C9	C7	60.550
C3	C9	H8	129.492	H4	C6	H5	114.753
H4	C6	C7	116.638	H4	C6	C9	116.805
H5	C6	C7	118.286	H5	C6	C9	119.820
C6	C7	C9	59.881	C6	C7	C11	130.060
C6	C9	C7	60.550	C6	C9	H8	129.492
C7	C3	C9	59.569	C7	C6	C9	59.569
C7	C9	H8	128.588	C7	C11	N10	179.681
C9	C7	C11	130.229

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	H	0.065	0.168
2	H	0.050	0.135
3	C	0.130	-0.347
4	H	0.065	0.168
5	H	0.050	0.135
6	C	0.130	-0.347
7	C	-0.244	0.073
8	H	0.059	0.091
9	C	-0.124	0.049
10	N	-0.162	-0.493
11	C	-0.018	0.369

	x	y	z	Total
	-4.073	0.528	0.000	4.108
CHELPG
AIM
ESP

	x	y	z
x	9.177	-0.836	0.000
y	-0.836	6.071	0.000
z	0.000	0.000	6.966

<r²>	143.897
(<r²>)^1/2	11.996

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

using model chemistry: HF/cc-pVDZ

States and conformations

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