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	hartrees
Energy at 0K	-210.059330
Energy at 298.15K	-210.064611
Nuclear repulsion energy	148.280673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3139	2.72
2	A'	3202	3066	0.47
3	A'	3176	3041	2.79
4	A'	2376	2275	31.06
5	A'	1500	1437	0.69
6	A'	1383	1324	0.34
7	A'	1232	1179	1.22
8	A'	1135	1087	0.45
9	A'	1068	1023	4.05
10	A'	989	947	22.42
11	A'	813	779	1.98
12	A'	761	729	2.25
13	A'	536	513	0.27
14	A'	213	204	4.20
15	A"	3264	3125	0.19
16	A"	3172	3038	7.96
17	A"	1460	1398	3.14
18	A"	1195	1145	0.44
19	A"	1110	1063	1.60
20	A"	1084	1038	5.42
21	A"	929	890	0.92
22	A"	831	796	7.11
23	A"	561	537	0.88
24	A"	218	209	2.75

Atom	x (Å)	y (Å)	z (Å)
H1	0.333	2.019	1.266
H2	0.333	2.019	-1.266
H3	-1.119	0.914	-1.254
H4	-1.119	0.914	1.254
H5	1.653	0.332	0.000
C6	0.577	0.217	0.000
N7	-0.229	-2.242	0.000
C8	0.133	-1.145	0.000
C9	-0.229	1.256	0.744
C10	-0.229	1.256	-0.744

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5316	3.1115	1.8249	2.4880	2.2156	4.4806	3.4134	1.0818	2.2225
H2	2.5316		1.8249	3.1115	2.4880	2.2156	4.4806	3.4134	2.2225	1.0818
H3	3.1115	1.8249		2.5089	3.0980	2.2215	3.5110	2.7164	2.2147	1.0813
H4	1.8249	3.1115	2.5089		3.0980	2.2215	3.5110	2.7164	1.0813	2.2147
H5	2.4880	2.4880	3.0980	3.0980		1.0826	3.1890	2.1196	2.2247	2.2247
C6	2.2156	2.2156	2.2215	2.2215	1.0826		2.5877	1.4322	1.5107	1.5107
N7	4.4806	4.4806	3.5110	3.5110	3.1890	2.5877		1.1555	3.5763	3.5763
C8	3.4134	3.4134	2.7164	2.7164	2.1196	1.4322	1.1555		2.5391	2.5391
C9	1.0818	2.2225	2.2147	1.0813	2.2247	1.5107	3.5763	2.5391		1.4890
C10	2.2225	1.0818	1.0813	2.2147	2.2247	1.5107	3.5763	2.5391	1.4890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.053	H1	C9	C6	116.460
H1	C9	C10	118.811	H2	C10	H3	115.053
H2	C10	C6	116.460	H2	C10	C9	118.811
H3	C10	C6	117.004	H3	C10	C9	118.138
H4	C9	C6	117.004	H4	C9	C10	118.138
H5	C6	C8	114.166	H5	C6	C9	117.198
H5	C6	C10	117.198	C6	C8	N7	179.821
C6	C9	C10	60.475	C6	C10	C9	60.475
C8	C6	C9	119.237	C8	C6	C10	119.237
C9	C6	C10	59.049

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B1B95/6-31G(2df,p)

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	0.146
2	H	0.146
3	H	0.158
4	H	0.158
5	H	0.151
6	C	-0.180
7	N	-0.343
8	C	0.295
9	C	-0.266
10	C	-0.266

	x	y	z	Total
	0.852	4.105	0.000	4.192
CHELPG
AIM
ESP

	x	y	z
x	5.337	0.389	0.000
y	0.389	8.498	0.000
z	0.000	0.000	5.435

<r²>	113.053
(<r²>)^1/2	10.633

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)