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	hartrees
Energy at 0K	-248.194186
Energy at 298.15K	-248.199364
Nuclear repulsion energy	199.228797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3133	0.02
2	A'	3213	3074	12.21
3	A'	3103	2968	37.67
4	A'	2369	2267	72.96
5	A'	1549	1482	4.00
6	A'	1429	1367	4.89
7	A'	1212	1159	0.44
8	A'	1139	1090	14.15
9	A'	1110	1062	3.24
10	A'	955	914	1.70
11	A'	919	880	46.68
12	A'	824	789	10.90
13	A'	627	600	25.14
14	A'	541	517	0.28
15	A'	433	414	0.96
16	A'	197	188	2.71
17	A"	3215	3076	1.76
18	A"	3108	2973	23.72
19	A"	1489	1425	0.92
20	A"	1315	1259	0.03
21	A"	1155	1105	0.16
22	A"	1088	1041	0.05
23	A"	1033	988	0.44
24	A"	947	906	0.18
25	A"	871	834	0.02
26	A"	562	538	0.29
27	A"	192	184	5.51

Atom	x (Å)	y (Å)	z (Å)
H1	-0.137	0.677	2.076
H2	1.130	1.691	1.221
C3	0.277	1.020	1.134
H4	-0.137	0.677	-2.076
H5	1.130	1.691	-1.221
C6	0.277	1.020	-1.134
C7	0.277	0.036	0.000
H8	-1.748	1.155	0.000
C9	-0.671	1.194	0.000
N10	-0.184	-2.487	0.000
C11	0.014	-1.350	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8342	1.0846	4.1518	3.6751	3.2548	2.2120	2.6705	2.2048	3.7850	2.9056
H2	1.8342		1.0886	3.6751	2.4428	2.5934	2.2268	3.1722	2.2325	4.5468	3.4615
C3	1.0846	1.0886		3.2548	2.5934	2.2683	1.5019	2.3248	1.4885	3.7150	2.6407
H4	4.1518	3.6751	3.2548		1.8342	1.0846	2.2120	2.6705	2.2048	3.7850	2.9056
H5	3.6751	2.4428	2.5934	1.8342		1.0886	2.2268	3.1722	2.2325	4.5468	3.4615
C6	3.2548	2.5934	2.2683	1.0846	1.0886		1.5019	2.3248	1.4885	3.7150	2.6407
C7	2.2120	2.2268	1.5019	2.2120	2.2268	1.5019		2.3138	1.4969	2.5647	1.4103
H8	2.6705	3.1722	2.3248	2.6705	3.1722	2.3248	2.3138		1.0774	3.9642	3.0630
C9	2.2048	2.2325	1.4885	2.2048	2.2325	1.4885	1.4969	1.0774		3.7134	2.6347
N10	3.7850	4.5468	3.7150	3.7850	4.5468	3.7150	2.5647	3.9642	3.7134		1.1544
C11	2.9056	3.4615	2.6407	2.9056	3.4615	2.6407	1.4103	3.0630	2.6347	1.1544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.127	H1	C3	C7	116.643
H1	C3	C9	117.069	H2	C3	C7	117.659
H2	C3	C9	119.247	C3	C7	C6	98.076
C3	C7	C9	59.519	C3	C7	C11	130.098
C3	C9	C6	99.271	C3	C9	C7	60.407
C3	C9	H8	129.231	H4	C6	H5	115.127
H4	C6	C7	116.643	H4	C6	C9	117.069
H5	C6	C7	117.659	H5	C6	C9	119.247
C6	C7	C9	59.519	C6	C7	C11	130.098
C6	C9	C7	60.407	C6	C9	H8	129.231
C7	C3	C9	60.074	C7	C6	C9	60.074
C7	C9	H8	127.247	C7	C11	N10	179.147
C9	C7	C11	129.962

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

using model chemistry: mPW1PW91/6-311G**

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	0.154
2	H	0.139
3	C	-0.141
4	H	0.154
5	H	0.139
6	C	-0.141
7	C	-0.128
8	H	0.149
9	C	-0.133
10	N	-0.277
11	C	0.086

	x	y	z	Total
	-0.115	4.075	0.000	4.076
CHELPG
AIM
ESP

	x	y	z
x	6.168	0.403	0.000
y	0.403	10.400	0.000
z	0.000	0.000	7.248

<r²>	143.467
(<r²>)^1/2	11.978

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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