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	hartrees
Energy at 0K	-35.388337
Energy at 298.15K	-35.393538
Nuclear repulsion energy	75.556667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3171	31.29
2	A'	3196	3095	3.88
3	A'	3165	3065	8.79
4	A'	2245	2174	37.96
5	A'	1503	1456	0.82
6	A'	1375	1332	0.23
7	A'	1214	1176	1.36
8	A'	1142	1106	3.36
9	A'	1081	1047	13.28
10	A'	944	914	28.91
11	A'	810	784	2.93
12	A'	749	726	10.32
13	A'	519	503	3.43
14	A'	212	205	2.28
15	A"	3254	3152	0.12
16	A"	3157	3057	21.04
17	A"	1473	1427	6.76
18	A"	1192	1154	1.13
19	A"	1121	1085	0.70
20	A"	1099	1065	17.82
21	A"	897	869	0.21
22	A"	814	788	14.84
23	A"	534	517	0.01
24	A"	211	205	1.33

Atom	x (Å)	y (Å)	z (Å)
H1	-1.846	0.862	1.291
H2	-1.846	0.862	-1.291
H3	-1.161	-0.847	-1.284
H4	-1.161	-0.847	1.284
H5	0.186	1.702	0.000
C6	0.000	0.626	0.000
N7	2.197	-0.869	0.000
C8	1.215	-0.193	0.000
C9	-1.252	0.110	0.767
C10	-1.252	0.110	-0.767

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5819	3.1656	1.8411	2.5496	2.2651	4.5840	3.4859	1.0921	2.2706
H2	2.5819		1.8411	3.1656	2.5496	2.2651	4.5840	3.4859	2.2706	1.0921
H3	3.1656	1.8411		2.5685	3.1556	2.2732	3.5956	2.7789	2.2656	1.0911
H4	1.8411	3.1656	2.5685		3.1556	2.2732	3.5956	2.7789	1.0911	2.2656
H5	2.5496	2.5496	3.1556	3.1556		1.0912	3.2639	2.1562	2.2783	2.2783
C6	2.2651	2.2651	2.2732	2.2732	1.0912		2.6578	1.4656	1.5568	1.5568
N7	4.5840	4.5840	3.5956	3.5956	3.2639	2.6578		1.1923	3.6669	3.6669
C8	3.4859	3.4859	2.7789	2.7789	2.1562	1.4656	1.1923		2.6015	2.6015
C9	1.0921	2.2706	2.2656	1.0911	2.2783	1.5568	3.6669	2.6015		1.5349
C10	2.2706	1.0921	1.0911	2.2656	2.2783	1.5568	3.6669	2.6015	1.5349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.978	H1	C9	C6	116.441
H1	C9	C10	118.642	H2	C10	H3	114.978
H2	C10	C6	116.441	H2	C10	C9	118.642
H3	C10	C6	117.204	H3	C10	C9	118.270
H4	C9	C6	117.204	H4	C9	C10	118.270
H5	C6	C8	114.192	H5	C6	C9	117.640
H5	C6	C10	117.640	C6	C8	N7	179.475
C6	C9	C10	60.465	C6	C10	C9	60.465
C8	C6	C9	118.771	C8	C6	C10	118.771
C9	C6	C10	59.069

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/CEP-31G

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	0.200
2	H	0.200
3	H	0.217
4	H	0.217
5	H	0.263
6	C	-0.074
7	N	0.397
8	C	-0.642
9	C	-0.389
10	C	-0.389

	x	y	z	Total
	-4.022	2.081	0.000	4.528
CHELPG
AIM
ESP

	x	y	z
x	8.344	-1.129	0.000
y	-1.129	5.499	0.000
z	0.000	0.000	5.480

<r²>	94.877
(<r²>)^1/2	9.740

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)