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	hartrees
Energy at 0K	-210.078508
Energy at 298.15K	-210.083794
HF Energy	-210.078508
Nuclear repulsion energy	147.677391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3129	3.96
2	A'	3221	3068	0.31
3	A'	3185	3034	3.77
4	A'	2388	2275	40.14
5	A'	1528	1455	0.69
6	A'	1400	1333	0.42
7	A'	1226	1168	1.17
8	A'	1148	1093	0.77
9	A'	1081	1030	7.08
10	A'	974	928	29.25
11	A'	828	789	2.08
12	A'	766	729	6.14
13	A'	536	511	0.78
14	A'	205	196	4.03
15	A"	3272	3117	0.17
16	A"	3181	3030	9.99
17	A"	1483	1413	4.50
18	A"	1209	1152	0.66
19	A"	1114	1061	0.64
20	A"	1101	1049	9.76
21	A"	927	883	1.10
22	A"	836	796	11.14
23	A"	557	531	0.68
24	A"	214	204	2.44

Atom	x (Å)	y (Å)	z (Å)
H1	0.330	2.025	1.271
H2	0.330	2.025	-1.271
H3	-1.125	0.916	-1.257
H4	-1.125	0.916	1.257
H5	1.661	0.337	0.000
C6	0.582	0.220	0.000
N7	-0.231	-2.249	0.000
C8	0.138	-1.151	0.000
C9	-0.231	1.259	0.748
C10	-0.231	1.259	-0.748

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5422	3.1204	1.8296	2.4972	2.2222	4.4942	3.4263	1.0843	2.2309
H2	2.5422		1.8296	3.1204	2.4972	2.2222	4.4942	3.4263	2.2309	1.0843
H3	3.1204	1.8296		2.5134	3.1103	2.2310	3.5206	2.7288	2.2212	1.0842
H4	1.8296	3.1204	2.5134		3.1103	2.2310	3.5206	2.7288	1.0842	2.2212
H5	2.4972	2.4972	3.1103	3.1103		1.0850	3.2040	2.1287	2.2337	2.2337
C6	2.2222	2.2222	2.2310	2.2310	1.0850		2.5992	1.4408	1.5169	1.5169
N7	4.4942	4.4942	3.5206	3.5206	3.2040	2.5992		1.1585	3.5870	3.5870
C8	3.4263	3.4263	2.7288	2.7288	2.1287	1.4408	1.1585		2.5503	2.5503
C9	1.0843	2.2309	2.2212	1.0842	2.2337	1.5169	3.5870	2.5503		1.4953
C10	2.2309	1.0843	1.0842	2.2212	2.2337	1.5169	3.5870	2.5503	1.4953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.068	H1	C9	C6	116.382
H1	C9	C10	118.865	H2	C10	H3	115.068
H2	C10	C6	116.382	H2	C10	C9	118.865
H3	C10	C6	117.154	H3	C10	C9	118.004
H4	C9	C6	117.154	H4	C9	C10	118.004
H5	C6	C8	114.138	H5	C6	C9	117.331
H5	C6	C10	117.331	C6	C8	N7	179.356
C6	C9	C10	60.470	C6	C10	C9	60.470
C8	C6	C9	119.125	C8	C6	C10	119.125
C9	C6	C10	59.061

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/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	H	0.180
2	H	0.180
3	H	0.190
4	H	0.190
5	H	0.204
6	C	0.122
7	N	-0.478
8	C	0.071
9	C	-0.329
10	C	-0.329

	x	y	z	Total
	0.915	4.384	0.000	4.479
CHELPG
AIM
ESP

	x	y	z
x	5.752	0.360	0.000
y	0.360	9.242	0.000
z	0.000	0.000	5.964

<r²>	114.356
(<r²>)^1/2	10.694

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)