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	hartrees
Energy at 0K	-248.122364
Energy at 298.15K	-248.127516
HF Energy	-248.122364
Nuclear repulsion energy	198.602127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3141	0.06
2	A'	3227	3074	12.56
3	A'	3120	2972	35.68
4	A'	2379	2266	87.37
5	A'	1554	1481	3.74
6	A'	1422	1354	6.18
7	A'	1210	1153	0.70
8	A'	1142	1087	14.55
9	A'	1113	1061	4.13
10	A'	959	913	0.20
11	A'	913	870	53.05
12	A'	826	787	11.93
13	A'	623	593	28.68
14	A'	532	506	0.36
15	A'	437	417	0.81
16	A'	188	180	2.99
17	A"	3229	3076	1.52
18	A"	3126	2978	24.65
19	A"	1505	1433	0.79
20	A"	1314	1252	0.00
21	A"	1158	1103	0.15
22	A"	1091	1040	0.01
23	A"	1035	986	0.68
24	A"	949	904	0.27
25	A"	871	830	0.08
26	A"	554	528	0.25
27	A"	189	180	5.95

Atom	x (Å)	y (Å)	z (Å)
H1	-0.131	0.677	2.081
H2	1.149	1.686	1.237
C3	0.292	1.019	1.140
H4	-0.131	0.677	-2.081
H5	1.149	1.686	-1.237
C6	0.292	1.019	-1.140
C7	0.292	0.036	0.000
H8	-1.733	1.154	0.000
C9	-0.655	1.202	0.000
N10	-0.231	-2.489	0.000
C11	-0.001	-1.352	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8359	1.0872	4.1622	3.6967	3.2663	2.2181	2.6697	2.2096	3.7899	2.9092
H2	1.8359		1.0908	3.6967	2.4735	2.6130	2.2335	3.1816	2.2405	4.5680	3.4760
C3	1.0872	1.0908		3.2663	2.6130	2.2792	1.5053	2.3275	1.4927	3.7257	2.6471
H4	4.1622	3.6967	3.2663		1.8359	1.0872	2.2181	2.6697	2.2096	3.7899	2.9092
H5	3.6967	2.4735	2.6130	1.8359		1.0908	2.2335	3.1816	2.2405	4.5680	3.4760
C6	3.2663	2.6130	2.2792	1.0872	1.0908		1.5053	2.3275	1.4927	3.7257	2.6471
C7	2.2181	2.2335	1.5053	2.2181	2.2335	1.5053		2.3132	1.5023	2.5785	1.4184
H8	2.6697	3.1816	2.3275	2.6697	3.1816	2.3275	2.3132		1.0794	3.9411	3.0468
C9	2.2096	2.2405	1.4927	2.2096	2.2405	1.4927	1.5023	1.0794		3.7158	2.6368
N10	3.7899	4.5680	3.7257	3.7899	4.5680	3.7257	2.5785	3.9411	3.7158		1.1601
C11	2.9092	3.4760	2.6471	2.9092	3.4760	2.6471	1.4184	3.0468	2.6368	1.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.892	H1	C3	C7	116.727
H1	C3	C9	116.967	H2	C3	C7	117.820
H2	C3	C9	119.457	C3	C7	C6	98.414
C3	C7	C9	59.515	C3	C7	C11	129.738
C3	C9	C6	99.536	C3	C9	C7	60.343
C3	C9	H8	128.905	H4	C6	H5	114.892
H4	C6	C7	116.727	H4	C6	C9	116.967
H5	C6	C7	117.820	H5	C6	C9	119.457
C6	C7	C9	59.515	C6	C7	C11	129.738
C6	C9	C7	60.343	C6	C9	H8	128.905
C7	C3	C9	60.142	C7	C6	C9	60.142
C7	C9	H8	126.505	C7	C11	N10	179.528
C9	C7	C11	129.041

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

using model chemistry: wB97X-D/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
1	H	0.180
2	H	0.164
3	C	-0.369
4	H	0.180
5	H	0.164
6	C	-0.369
7	C	0.450
8	H	0.187
9	C	-0.085
10	N	-0.510
11	C	0.007

	x	y	z	Total
	-0.012	4.262	0.000	4.262
CHELPG
AIM
ESP

	x	y	z
x	6.623	0.467	0.000
y	0.467	11.155	0.000
z	0.000	0.000	7.566

<r²>	144.427
(<r²>)^1/2	12.018

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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