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	hartrees
Energy at 0K	-246.501026
Energy at 298.15K	-246.506518
Nuclear repulsion energy	197.634783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3145	0.15
2	A'	3414	3073	27.52
3	A'	3301	2971	37.61
4	A'	2515	2263	123.19
5	A'	1675	1508	2.48
6	A'	1537	1383	5.61
7	A'	1303	1173	5.76
8	A'	1277	1150	10.11
9	A'	1209	1088	8.21
10	A'	1075	967	0.98
11	A'	979	881	61.86
12	A'	889	800	4.35
13	A'	640	576	33.21
14	A'	594	535	10.31
15	A'	481	433	2.48
16	A'	229	206	2.47
17	A"	3414	3072	7.42
18	A"	3303	2973	36.85
19	A"	1636	1472	2.05
20	A"	1398	1258	0.77
21	A"	1277	1149	1.16
22	A"	1202	1082	0.33
23	A"	1120	1008	0.81
24	A"	1032	929	0.56
25	A"	907	817	0.12
26	A"	612	551	0.98
27	A"	215	194	5.35

Atom	x (Å)	y (Å)	z (Å)
H1	-0.729	-0.036	2.086
H2	-1.515	1.341	1.219
C3	-0.988	0.406	1.142
H4	-0.729	-0.036	-2.086
H5	-1.515	1.341	-1.219
C6	-0.988	0.406	-1.142
C7	0.000	0.226	0.000
H8	-1.488	-1.579	0.000
C9	-1.296	-0.532	0.000
N10	2.485	-0.449	0.000
C11	1.368	-0.154	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8068	1.0734	4.1712	3.6655	3.2684	2.2250	2.7028	2.2173	3.8536	2.9604
H2	1.8068		1.0760	3.6655	2.4385	2.5941	2.2415	3.1642	2.2456	4.5482	3.4690
C3	1.0734	1.0760		3.2684	2.5941	2.2847	1.5208	2.3443	1.5101	3.7540	2.6775
H4	4.1712	3.6655	3.2684		1.8068	1.0734	2.2250	2.7028	2.2173	3.8536	2.9604
H5	3.6655	2.4385	2.5941	1.8068		1.0760	2.2415	3.1642	2.2456	4.5482	3.4690
C6	3.2684	2.5941	2.2847	1.0734	1.0760		1.5208	2.3443	1.5101	3.7540	2.6775
C7	2.2250	2.2415	1.5208	2.2250	2.2415	1.5208		2.3394	1.5013	2.5747	1.4200
H8	2.7028	3.1642	2.3443	2.7028	3.1642	2.3443	2.3394		1.0643	4.1306	3.1923
C9	2.2173	2.2456	1.5101	2.2173	2.2456	1.5101	1.5013	1.0643		3.7814	2.6908
N10	3.8536	4.5482	3.7540	3.8536	4.5482	3.7540	2.5747	4.1306	3.7814		1.1547
C11	2.9604	3.4690	2.6775	2.9604	3.4690	2.6775	1.4200	3.1923	2.6908	1.1547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.406	H1	C3	C7	117.068
H1	C3	C9	117.244	H2	C3	C7	118.346
H2	C3	C9	119.591	C3	C7	C6	97.383
C3	C7	C9	59.952	C3	C7	C11	131.103
C3	C9	C6	98.314	C3	C9	C7	60.663
C3	C9	H8	130.390	H4	C6	H5	114.406
H4	C6	C7	117.068	H4	C6	C9	117.244
H5	C6	C7	118.346	H5	C6	C9	119.591
C6	C7	C9	59.952	C6	C7	C11	131.103
C6	C9	C7	60.663	C6	C9	H8	130.390
C7	C3	C9	59.385	C7	C6	C9	59.385
C7	C9	H8	130.751	C7	C11	N10	179.278
C9	C7	C11	134.152

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

using model chemistry: HF/LANL2DZ

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	0.231
2	H	0.194
3	C	-0.369
4	H	0.231
5	H	0.194
6	C	-0.369
7	C	0.057
8	H	0.244
9	C	-0.206
10	N	-0.075
11	C	-0.134

	x	y	z	Total
	-4.408	0.369	0.000	4.423
CHELPG
AIM
ESP

	x	y	z
x	9.722	-0.601	0.000
y	-0.601	5.746	0.000
z	0.000	0.000	6.638

<r²>	147.142
(<r²>)^1/2	12.130

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

using model chemistry: HF/LANL2DZ

States and conformations

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