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	hartrees
Energy at 0K	-249.378246
Energy at 298.15K	-249.386127
Nuclear repulsion energy	210.785823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3035	36.61
2	A'	3139	3013	10.37
3	A'	3094	2971	2.56
4	A'	3088	2965	2.38
5	A'	3083	2960	30.82
6	A'	2353	2259	22.86
7	A'	1515	1454	1.16
8	A'	1487	1427	4.74
9	A'	1358	1304	2.12
10	A'	1282	1231	1.19
11	A'	1239	1190	0.17
12	A'	1127	1082	2.11
13	A'	1085	1042	0.01
14	A'	971	932	1.12
15	A'	902	866	1.73
16	A'	758	728	1.72
17	A'	587	563	1.11
18	A'	530	508	0.92
19	A'	264	254	1.54
20	A'	127	122	3.12
21	A"	3154	3028	13.20
22	A"	3090	2967	47.70
23	A"	1481	1422	3.15
24	A"	1281	1230	3.32
25	A"	1259	1208	0.23
26	A"	1241	1191	0.46
27	A"	1211	1163	0.47
28	A"	1042	1000	0.00
29	A"	961	923	0.07
30	A"	952	914	2.91
31	A"	794	762	1.22
32	A"	541	520	0.01
33	A"	180	173	4.76

Atom	x (Å)	y (Å)	z (Å)
N1	1.613	2.128	0.000
C2	0.734	1.368	0.000
C3	-0.347	0.395	0.000
C4	-0.861	-1.701	0.000
C5	-0.347	-0.724	1.082
C6	-0.347	-0.724	-1.082
H7	-1.302	0.931	0.000
H8	-1.954	-1.767	0.000
H9	-0.450	-2.714	0.000
H10	0.673	-0.963	1.395
H11	-0.963	-0.551	1.968
H12	0.673	-0.963	-1.395
H13	-0.963	-0.551	-1.968

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1626	2.6169	4.5597	3.6262	3.6262	3.1516	5.2822	5.2633	3.5199	4.2060	3.5199	4.2060
C2	1.1626		1.4545	3.4592	2.5914	2.5914	2.0821	4.1297	4.2500	2.7178	3.2304	2.7178	3.2304
C3	2.6169	1.4545		2.1582	1.5562	1.5562	1.0956	2.6938	3.1100	2.1980	2.2688	2.1980	2.2688
C4	4.5597	3.4592	2.1582		1.5460	1.5460	2.6691	1.0946	1.0927	2.2015	2.2815	2.2015	2.2815
C5	3.6262	2.5914	1.5562	1.5460		2.1637	2.1961	2.2004	2.2670	1.0934	1.0928	2.6897	3.1161
C6	3.6262	2.5914	1.5562	1.5460	2.1637		2.1961	2.2004	2.2670	2.6897	3.1161	1.0934	1.0928
H7	3.1516	2.0821	1.0956	2.6691	2.1961	2.1961		2.7760	3.7431	3.0720	2.4873	3.0720	2.4873
H8	5.2822	4.1297	2.6938	1.0946	2.2004	2.2004	2.7760		1.7772	3.0814	2.5167	3.0814	2.5167
H9	5.2633	4.2500	3.1100	1.0927	2.2670	2.2670	3.7431	1.7772		2.5044	2.9682	2.5044	2.9682
H10	3.5199	2.7178	2.1980	2.2015	1.0934	2.6897	3.0720	3.0814	2.5044		1.7812	2.7909	3.7627
H11	4.2060	3.2304	2.2688	2.2815	1.0928	3.1161	2.4873	2.5167	2.9682	1.7812		3.7627	3.9359
H12	3.5199	2.7178	2.1980	2.2015	2.6897	1.0934	3.0720	3.0814	2.5044	2.7909	3.7627		1.7812
H13	4.2060	3.2304	2.2688	2.2815	3.1161	1.0928	2.4873	2.5167	2.9682	3.7627	3.9359	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.815	C2	C3	C5	118.762
C2	C3	C6	118.762	C2	C3	H7	108.657
C3	C5	C4	88.163	C3	C5	H10	110.893
C3	C5	H11	116.752	C3	C6	C4	88.163
C3	C6	H12	110.893	C3	C6	H13	116.752
C4	C5	H10	111.896	C4	C5	H11	118.664
C4	C6	H12	111.896	C4	C6	H13	118.664
C5	C3	C6	88.079	C5	C3	H7	110.615
C5	C4	C6	88.816	C5	C4	H8	111.732
C5	C4	H9	117.402	C6	C3	H7	110.615
C6	C4	H8	111.732	C6	C4	H9	117.402
H8	C4	H9	108.673	H10	C5	H11	109.120
H12	C6	H13	109.120

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/6-31+G**

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	-0.475
2	C	-0.152
3	C	0.513
4	C	-0.113
5	C	-0.504
6	C	-0.504
7	H	0.194
8	H	0.166
9	H	0.167
10	H	0.181
11	H	0.172
12	H	0.181
13	H	0.172

	x	y	z	Total
	-3.065	-3.217	0.000	4.443
CHELPG
AIM
ESP

	x	y	z
x	8.680	2.029	0.000
y	2.029	9.700	0.000
z	0.000	0.000	7.755

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)