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	hartrees
Energy at 0K	-247.851835
Energy at 298.15K	-247.860067
Nuclear repulsion energy	211.547244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	2986	59.50
2	A'	3263	2963	12.60
3	A'	3239	2941	3.88
4	A'	3225	2928	3.49
5	A'	3209	2914	36.37
6	A'	2596	2357	21.70
7	A'	1621	1472	0.73
8	A'	1584	1439	3.50
9	A'	1480	1343	4.03
10	A'	1393	1265	0.98
11	A'	1333	1211	0.15
12	A'	1220	1108	1.57
13	A'	1143	1038	1.20
14	A'	1020	926	0.64
15	A'	970	881	3.13
16	A'	800	726	2.82
17	A'	636	578	0.84
18	A'	571	519	1.35
19	A'	292	265	2.59
20	A'	139	126	3.28
21	A"	3278	2977	16.16
22	A"	3219	2923	56.95
23	A"	1582	1437	1.95
24	A"	1395	1267	1.00
25	A"	1368	1242	0.50
26	A"	1352	1228	0.12
27	A"	1304	1184	0.03
28	A"	1129	1025	0.00
29	A"	1021	927	0.38
30	A"	999	907	1.94
31	A"	844	767	0.54
32	A"	591	536	0.10
33	A"	200	181	5.70

Atom	x (Å)	y (Å)	z (Å)
N1	1.609	2.111	0.000
C2	0.746	1.369	0.000
C3	-0.350	0.393	0.000
C4	-0.858	-1.698	0.000
C5	-0.350	-0.718	1.080
C6	-0.350	-0.718	-1.080
H7	-1.292	0.941	0.000
H8	-1.947	-1.772	0.000
H9	-0.441	-2.704	0.000
H10	0.664	-0.955	1.401
H11	-0.969	-0.548	1.960
H12	0.664	-0.955	-1.401
H13	-0.969	-0.548	-1.960

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1376	2.6049	4.5376	3.6058	3.6058	3.1272	5.2646	5.2329	3.5004	4.1900	3.5004	4.1900
C2	1.1376		1.4674	3.4610	2.5925	2.5925	2.0825	4.1372	4.2424	2.7145	3.2341	2.7145	3.2341
C3	2.6049	1.4674		2.1521	1.5494	1.5494	1.0897	2.6904	3.0989	2.1929	2.2611	2.1929	2.2611
C4	4.5376	3.4610	2.1521		1.5446	1.5446	2.6750	1.0912	1.0892	2.1978	2.2753	2.1978	2.2753
C5	3.6058	2.5925	1.5494	1.5446		2.1602	2.1923	2.1972	2.2631	1.0899	1.0892	2.6905	3.1074
C6	3.6058	2.5925	1.5494	1.5446	2.1602		2.1923	2.1972	2.2631	2.6905	3.1074	1.0899	1.0892
H7	3.1272	2.0825	1.0897	2.6750	2.1923	2.1923		2.7915	3.7438	3.0635	2.4833	3.0635	2.4833
H8	5.2646	4.1372	2.6904	1.0912	2.1972	2.1972	2.7915		1.7710	3.0734	2.5093	3.0734	2.5093
H9	5.2329	4.2424	3.0989	1.0892	2.2631	2.2631	3.7438	1.7710		2.4984	2.9614	2.4984	2.9614
H10	3.5004	2.7145	2.1929	2.1978	1.0899	2.6905	3.0635	3.0734	2.4984		1.7737	2.8011	3.7587
H11	4.1900	3.2341	2.2611	2.2753	1.0892	3.1074	2.4833	2.5093	2.9614	1.7737		3.7587	3.9207
H12	3.5004	2.7145	2.1929	2.1978	2.6905	1.0899	3.0635	3.0734	2.4984	2.8011	3.7587		1.7737
H13	4.1900	3.2341	2.2611	2.2753	3.1074	1.0892	2.4833	2.5093	2.9614	3.7587	3.9207	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.054	C2	C3	C5	118.461
C2	C3	C6	118.461	C2	C3	H7	108.140
C3	C5	C4	88.145	C3	C5	H10	111.176
C3	C5	H11	116.867	C3	C6	C4	88.145
C3	C6	H12	111.176	C3	C6	H13	116.867
C4	C5	H10	111.913	C4	C5	H11	118.486
C4	C6	H12	111.913	C4	C6	H13	118.486
C5	C3	C6	88.391	C5	C3	H7	111.142
C5	C4	C6	88.737	C5	C4	H8	111.786
C5	C4	H9	117.417	C6	C3	H7	111.142
C6	C4	H8	111.786	C6	C4	H9	117.417
H8	C4	H9	108.622	H10	C5	H11	108.966
H12	C6	H13	108.966

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

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
1	N	-0.170
2	C	0.003
3	C	-0.156
4	C	-0.072
5	C	0.026
6	C	0.026
7	H	0.070
8	H	0.041
9	H	0.040
10	H	0.051
11	H	0.046
12	H	0.051
13	H	0.046

	x	y	z	Total
	-3.000	-3.109	0.000	4.320
CHELPG
AIM
ESP

	x	y	z
x	7.692	1.549	0.000
y	1.549	8.404	0.000
z	0.000	0.000	6.952

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)