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	hartrees
Energy at 0K	-210.154072
Energy at 298.15K	-210.159319
Nuclear repulsion energy	147.248564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3129	5.12
2	A'	3179	3060	0.59
3	A'	3155	3037	3.89
4	A'	2344	2256	41.64
5	A'	1513	1456	0.77
6	A'	1384	1333	0.30
7	A'	1217	1172	1.15
8	A'	1140	1098	0.60
9	A'	1071	1031	6.88
10	A'	961	925	26.48
11	A'	816	786	2.37
12	A'	756	728	5.57
13	A'	528	508	1.00
14	A'	213	205	4.03
15	A"	3237	3116	0.21
16	A"	3152	3034	10.63
17	A"	1476	1421	3.19
18	A"	1202	1158	0.81
19	A"	1112	1070	1.16
20	A"	1090	1049	8.72
21	A"	900	866	0.12
22	A"	827	796	10.29
23	A"	549	528	0.61
24	A"	216	208	2.53

Atom	x (Å)	y (Å)	z (Å)
H1	0.339	2.030	1.273
H2	0.339	2.030	-1.273
H3	-1.124	0.932	-1.263
H4	-1.124	0.932	1.263
H5	1.659	0.326	0.000
C6	0.578	0.216	0.000
N7	-0.229	-2.261	0.000
C8	0.133	-1.155	0.000
C9	-0.229	1.268	0.750
C10	-0.229	1.268	-0.750

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5468	3.1269	1.8294	2.5030	2.2294	4.5115	3.4364	1.0853	2.2352
H2	2.5468		1.8294	3.1269	2.5030	2.2294	4.5115	3.4364	2.2352	1.0853
H3	3.1269	1.8294		2.5252	3.1150	2.2369	3.5476	2.7438	2.2278	1.0848
H4	1.8294	3.1269	2.5252		3.1150	2.2369	3.5476	2.7438	1.0848	2.2278
H5	2.5030	2.5030	3.1150	3.1150		1.0863	3.2027	2.1267	2.2388	2.2388
C6	2.2294	2.2294	2.2369	2.2369	1.0863		2.6046	1.4412	1.5234	1.5234
N7	4.5115	4.5115	3.5476	3.5476	3.2027	2.6046		1.1633	3.6073	3.6073
C8	3.4364	3.4364	2.7438	2.7438	2.1267	1.4412	1.1633		2.5620	2.5620
C9	1.0853	2.2352	2.2278	1.0848	2.2388	1.5234	3.6073	2.5620		1.4993
C10	2.2352	1.0853	1.0848	2.2278	2.2388	1.5234	3.6073	2.5620	1.4993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.914	H1	C9	C6	116.430
H1	C9	C10	118.854	H2	C10	H3	114.914
H2	C10	C6	116.430	H2	C10	C9	118.854
H3	C10	C6	117.106	H3	C10	C9	118.219
H4	C9	C6	117.106	H4	C9	C10	118.219
H5	C6	C8	113.844	H5	C6	C9	117.172
H5	C6	C10	117.172	C6	C8	N7	179.854
C6	C9	C10	60.522	C6	C10	C9	60.522
C8	C6	C9	119.557	C8	C6	C10	119.557
C9	C6	C10	58.956

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3LYPultrafine/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	H	0.164
2	H	0.164
3	H	0.172
4	H	0.172
5	H	0.182
6	C	0.112
7	N	-0.518
8	C	0.158
9	C	-0.303
10	C	-0.303

	x	y	z	Total
	0.906	4.375	0.000	4.467
CHELPG
AIM
ESP

	x	y	z
x	5.833	0.346	0.001
y	0.346	9.538	0.004
z	0.001	0.004	6.081

<r²>	115.325
(<r²>)^1/2	10.739

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)