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	hartrees
Energy at 0K	-210.137375
Energy at 298.15K	-210.142661
HF Energy	-210.137375
Nuclear repulsion energy	148.457656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3127	3.42
2	A'	3209	3068	0.27
3	A'	3174	3035	3.19
4	A'	2391	2286	33.98
5	A'	1519	1452	0.71
6	A'	1399	1337	0.36
7	A'	1224	1170	1.01
8	A'	1146	1095	0.59
9	A'	1075	1028	5.66
10	A'	972	929	25.42
11	A'	827	791	1.62
12	A'	763	730	5.19
13	A'	540	516	0.41
14	A'	201	193	4.12
15	A"	3257	3114	0.17
16	A"	3170	3031	8.81
17	A"	1481	1416	4.58
18	A"	1210	1157	0.50
19	A"	1114	1065	0.36
20	A"	1100	1051	7.95
21	A"	926	886	1.23
22	A"	831	795	9.81
23	A"	561	537	0.74
24	A"	212	203	2.55

Atom	x (Å)	y (Å)	z (Å)
H1	0.327	2.017	1.265
H2	0.327	2.017	-1.265
H3	-1.120	0.908	-1.252
H4	-1.120	0.908	1.252
H5	1.654	0.336	0.000
C6	0.581	0.218	0.000
N7	-0.231	-2.235	0.000
C8	0.138	-1.147	0.000
C9	-0.231	1.253	0.745
C10	-0.231	1.253	-0.745

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5309	3.1075	1.8225	2.4878	2.2142	4.4707	3.4128	1.0796	2.2221
H2	2.5309		1.8225	3.1075	2.4878	2.2142	4.4707	3.4128	2.2221	1.0796
H3	3.1075	1.8225		2.5031	3.0966	2.2213	3.4977	2.7152	2.2127	1.0794
H4	1.8225	3.1075	2.5031		3.0966	2.2213	3.4977	2.7152	1.0794	2.2127
H5	2.4878	2.4878	3.0966	3.0966		1.0802	3.1877	2.1210	2.2247	2.2247
C6	2.2142	2.2142	2.2213	2.2213	1.0802		2.5830	1.4348	1.5116	1.5116
N7	4.4707	4.4707	3.4977	3.4977	3.1877	2.5830		1.1483	3.5660	3.5660
C8	3.4128	3.4128	2.7152	2.7152	2.1210	1.4348	1.1483		2.5397	2.5397
C9	1.0796	2.2221	2.2127	1.0794	2.2247	1.5116	3.5660	2.5397		1.4904
C10	2.2221	1.0796	1.0794	2.2127	2.2247	1.5116	3.5660	2.5397	1.4904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.159	H1	C9	C6	116.423
H1	C9	C10	118.807	H2	C10	H3	115.159
H2	C10	C6	116.423	H2	C10	C9	118.807
H3	C10	C6	117.054	H3	C10	C9	117.975
H4	C9	C6	117.054	H4	C9	C10	117.975
H5	C6	C8	114.257	H5	C6	C9	117.298
H5	C6	C10	117.298	C6	C8	N7	179.245
C6	C9	C10	60.461	C6	C10	C9	60.461
C8	C6	C9	119.055	C8	C6	C10	119.055
C9	C6	C10	59.077

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/cc-pVTZ

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	0.111
2	H	0.111
3	H	0.119
4	H	0.119
5	H	0.132
6	C	-0.035
7	N	-0.082
8	C	-0.107
9	C	-0.184
10	C	-0.184

	x	y	z	Total
	0.889	4.223	0.000	4.315
CHELPG
AIM
ESP

	x	y	z
x	5.777	0.296	0.000
y	0.296	8.926	0.000
z	0.000	0.000	5.965

<r²>	113.118
(<r²>)^1/2	10.636

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)