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	hartrees
Energy at 0K	-249.297102
Energy at 298.15K	-249.290402
HF Energy	-249.472019
Nuclear repulsion energy	210.597480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3031	39.71
2	A'	3119	3009	9.26
3	A'	3079	2971	1.62
4	A'	3070	2962	6.86
5	A'	3068	2960	24.72
6	A'	2352	2270	14.96
7	A'	1509	1456	0.77
8	A'	1488	1436	2.67
9	A'	1354	1307	2.22
10	A'	1282	1237	0.78
11	A'	1238	1194	0.17
12	A'	1126	1087	1.80
13	A'	1074	1036	0.03
14	A'	959	925	0.44
15	A'	897	865	1.50
16	A'	750	724	1.38
17	A'	593	572	1.03
18	A'	531	512	0.49
19	A'	263	254	2.26
20	A'	123	118	2.80
21	A"	3133	3023	11.46
22	A"	3075	2968	45.10
23	A"	1480	1428	1.16
24	A"	1280	1235	0.84
25	A"	1260	1215	0.06
26	A"	1244	1200	0.15
27	A"	1209	1167	0.22
28	A"	1029	993	0.11
29	A"	948	915	0.18
30	A"	938	905	1.36
31	A"	787	760	0.90
32	A"	545	526	0.07
33	A"	182	176	4.97

Atom	x (Å)	y (Å)	z (Å)
N1	1.611	2.122	0.000
C2	0.732	1.370	0.000
C3	-0.352	0.403	0.000
C4	-0.843	-1.712	0.000
C5	-0.352	-0.720	1.087
C6	-0.352	-0.720	-1.087
H7	-1.306	0.937	0.000
H8	-1.932	-1.808	0.000
H9	-0.405	-2.711	0.000
H10	0.665	-0.944	1.418
H11	-0.981	-0.553	1.963
H12	0.665	-0.944	-1.418
H13	-0.981	-0.553	-1.963

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1566	2.6089	4.5520	3.6207	3.6207	3.1479	5.2916	5.2369	3.5073	4.2104	3.5073	4.2104
C2	1.1566		1.4525	3.4612	2.5931	2.5931	2.0832	4.1473	4.2368	2.7142	3.2382	2.7142	3.2382
C3	2.6089	1.4525		2.1711	1.5629	1.5629	1.0939	2.7180	3.1145	2.2036	2.2721	2.2036	2.2721
C4	4.5520	3.4612	2.1711		1.5518	1.5518	2.6896	1.0934	1.0911	2.2080	2.2835	2.2080	2.2835
C5	3.6207	2.5931	1.5629	1.5518		2.1747	2.2000	2.2058	2.2696	1.0922	1.0912	2.7127	3.1188
C6	3.6207	2.5931	1.5629	1.5518	2.1747		2.2000	2.2058	2.2696	2.7127	3.1188	1.0922	1.0912
H7	3.1479	2.0832	1.0939	2.6896	2.2000	2.2000		2.8164	3.7583	3.0713	2.4859	3.0713	2.4859
H8	5.2916	4.1473	2.7180	1.0934	2.2058	2.2058	2.8164		1.7740	3.0829	2.5164	3.0829	2.5164
H9	5.2369	4.2368	3.1145	1.0911	2.2696	2.2696	3.7583	1.7740		2.5061	2.9735	2.5061	2.9735
H10	3.5073	2.7142	2.2036	2.2080	1.0922	2.7127	3.0713	3.0829	2.5061		1.7777	2.8353	3.7802
H11	4.2104	3.2382	2.2721	2.2835	1.0912	3.1188	2.4859	2.5164	2.9735	1.7777		3.7802	3.9254
H12	3.5073	2.7142	2.2036	2.2080	2.7127	1.0922	3.0713	3.0829	2.5061	2.8353	3.7802		1.7777
H13	4.2104	3.2382	2.2721	2.2835	3.1188	1.0912	2.4859	2.5164	2.9735	3.7802	3.9254	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.434	C2	C3	C5	118.507
C2	C3	C6	118.507	C2	C3	H7	108.545
C3	C5	C4	88.357	C3	C5	H10	111.015
C3	C5	H11	116.786	C3	C6	C4	88.357
C3	C6	H12	111.015	C3	C6	H13	116.786
C4	C5	H10	111.977	C4	C5	H11	118.489
C4	C6	H12	111.977	C4	C6	H13	118.489
C5	C3	C6	88.375	C5	C3	H7	110.829
C5	C4	C6	88.825	C5	C4	H8	111.822
C5	C4	H9	117.363	C6	C3	H7	110.829
C6	C4	H8	111.822	C6	C4	H9	117.363
H8	C4	H9	108.592	H10	C5	H11	108.949
H12	C6	H13	108.949

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: G4

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	-0.326
2	C	0.261
3	C	-0.120
4	C	-0.216
5	C	-0.218
6	C	-0.218
7	H	0.124
8	H	0.113
9	H	0.113
10	H	0.128
11	H	0.116
12	H	0.128
13	H	0.116

	x	y	z	Total
	-2.897	-3.009	0.000	4.177
CHELPG
AIM
ESP

<r²>	157.611
(<r²>)^1/2	12.554

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: G4

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)