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	hartrees
Energy at 0K	-248.109232
Energy at 298.15K	-248.114362
Nuclear repulsion energy	198.512664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3142	0.06
2	A'	3214	3080	10.97
3	A'	3102	2973	37.67
4	A'	2357	2259	71.66
5	A'	1552	1488	4.14
6	A'	1426	1367	4.31
7	A'	1211	1160	0.70
8	A'	1144	1096	11.47
9	A'	1109	1063	3.62
10	A'	955	915	2.73
11	A'	918	879	44.94
12	A'	816	782	8.84
13	A'	628	602	22.92
14	A'	529	507	0.58
15	A'	432	414	0.95
16	A'	195	187	2.86
17	A"	3216	3082	2.01
18	A"	3107	2977	22.82
19	A"	1497	1435	0.18
20	A"	1317	1262	0.00
21	A"	1157	1109	0.15
22	A"	1091	1046	0.09
23	A"	1034	991	0.45
24	A"	951	911	0.10
25	A"	871	834	0.03
26	A"	554	530	0.21
27	A"	190	182	5.52

Atom	x (Å)	y (Å)	z (Å)
H1	-0.693	-0.049	2.081
H2	-1.530	1.347	1.231
C3	-0.978	0.410	1.137
H4	-0.693	-0.049	-2.081
H5	-1.530	1.347	-1.231
C6	-0.978	0.410	-1.137
C7	0.000	0.282	0.000
H8	-1.384	-1.581	0.000
C9	-1.279	-0.506	0.000
N10	2.454	-0.514	0.000
C11	1.344	-0.164	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8361	1.0876	4.1616	3.6902	3.2626	2.2180	2.6749	2.2096	3.8015	2.9139
H2	1.8361		1.0918	3.6902	2.4622	2.6057	2.2342	3.1796	2.2385	4.5668	3.4724
C3	1.0876	1.0918		3.2626	2.6057	2.2736	1.5050	2.3284	1.4905	3.7318	2.6479
H4	4.1616	3.6902	3.2626		1.8361	1.0876	2.2180	2.6749	2.2096	3.8015	2.9139
H5	3.6902	2.4622	2.6057	1.8361		1.0918	2.2342	3.1796	2.2385	4.5668	3.4724
C6	3.2626	2.6057	2.2736	1.0876	1.0918		1.5050	2.3284	1.4905	3.7318	2.6479
C7	2.2180	2.2342	1.5050	2.2180	2.2342	1.5050		2.3210	1.5024	2.5801	1.4157
H8	2.6749	3.1796	2.3284	2.6749	3.1796	2.3284	2.3210		1.0804	3.9842	3.0741
C9	2.2096	2.2385	1.4905	2.2096	2.2385	1.4905	1.5024	1.0804		3.7336	2.6452
N10	3.8015	4.5668	3.7318	3.8015	4.5668	3.7318	2.5801	3.9842	3.7336		1.1645
C11	2.9139	3.4724	2.6479	2.9139	3.4724	2.6479	1.4157	3.0741	2.6452	1.1645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.810	H1	C3	C7	116.712
H1	C3	C9	117.117	H2	C3	C7	117.839
H2	C3	C9	119.397	C3	C7	C6	98.109
C3	C7	C9	59.421	C3	C7	C11	130.055
C3	C9	C6	99.401	C3	C9	C7	60.377
C3	C9	H8	129.132	H4	C6	H5	114.810
H4	C6	C7	116.712	H4	C6	C9	117.117
H5	C6	C7	117.839	H5	C6	C9	119.397
C6	C7	C9	59.421	C6	C7	C11	130.055
C6	C9	C7	60.377	C6	C9	H8	129.132
C7	C3	C9	60.202	C7	C6	C9	60.202
C7	C9	H8	127.201	C7	C11	N10	179.145
C9	C7	C11	130.023

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

using model chemistry: B3PW91/6-31G**

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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Number	Element	Mulliken
1	H	0.163
2	H	0.146
3	C	-0.267
4	H	0.163
5	H	0.146
6	C	-0.267
7	C	0.005
8	H	0.165
9	C	-0.080
10	N	-0.503
11	C	0.330

	x	y	z	Total
	-4.042	0.408	0.000	4.063
CHELPG
AIM
ESP

<r²>	144.129
(<r²>)^1/2	12.005

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

using model chemistry: B3PW91/6-31G**

States and conformations

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