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	hartrees
Energy at 0K	-210.139676
Energy at 298.15K	-210.144961
HF Energy	-210.139676
Nuclear repulsion energy	148.477616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3127	3.36
2	A'	3208	3069	0.22
3	A'	3173	3036	3.05
4	A'	2387	2284	37.54
5	A'	1518	1452	0.84
6	A'	1399	1338	0.35
7	A'	1223	1170	1.12
8	A'	1146	1096	0.57
9	A'	1073	1027	5.66
10	A'	971	929	25.56
11	A'	825	789	1.74
12	A'	762	729	5.17
13	A'	540	517	0.33
14	A'	202	193	4.52
15	A"	3256	3115	0.19
16	A"	3169	3031	8.19
17	A"	1480	1416	4.64
18	A"	1209	1157	0.56
19	A"	1112	1064	0.38
20	A"	1099	1051	7.32
21	A"	925	885	1.17
22	A"	830	794	9.54
23	A"	561	537	0.79
24	A"	212	203	2.79

Atom	x (Å)	y (Å)	z (Å)
H1	0.327	2.016	1.266
H2	0.327	2.016	-1.266
H3	-1.119	0.907	-1.252
H4	-1.119	0.907	1.252
H5	1.655	0.336	0.000
C6	0.581	0.218	0.000
N7	-0.231	-2.234	0.000
C8	0.138	-1.147	0.000
C9	-0.231	1.252	0.745
C10	-0.231	1.252	-0.745

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5311	3.1076	1.8225	2.4875	2.2138	4.4696	3.4121	1.0795	2.2221
H2	2.5311		1.8225	3.1076	2.4875	2.2138	4.4696	3.4121	2.2221	1.0795
H3	3.1076	1.8225		2.5031	3.0964	2.2211	3.4962	2.7144	2.2126	1.0794
H4	1.8225	3.1076	2.5031		3.0964	2.2211	3.4962	2.7144	1.0794	2.2126
H5	2.4875	2.4875	3.0964	3.0964		1.0800	3.1874	2.1207	2.2247	2.2247
C6	2.2138	2.2138	2.2211	2.2211	1.0800		2.5826	1.4345	1.5116	1.5116
N7	4.4696	4.4696	3.4962	3.4962	3.1874	2.5826		1.1481	3.5651	3.5651
C8	3.4121	3.4121	2.7144	2.7144	2.1207	1.4345	1.1481		2.5392	2.5392
C9	1.0795	2.2221	2.2126	1.0794	2.2247	1.5116	3.5651	2.5392		1.4905
C10	2.2221	1.0795	1.0794	2.2126	2.2247	1.5116	3.5651	2.5392	1.4905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.175	H1	C9	C6	116.398
H1	C9	C10	118.817	H2	C10	H3	115.175
H2	C10	C6	116.398	H2	C10	C9	118.817
H3	C10	C6	117.041	H3	C10	C9	117.974
H4	C9	C6	117.041	H4	C9	C10	117.974
H5	C6	C8	114.261	H5	C6	C9	117.312
H5	C6	C10	117.312	C6	C8	N7	179.210
C6	C9	C10	60.461	C6	C10	C9	60.461
C8	C6	C9	119.038	C8	C6	C10	119.038
C9	C6	C10	59.078

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/aug-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	0.262
2	H	0.262
3	H	0.289
4	H	0.289
5	H	0.242
6	C	0.224
7	N	-0.746
8	C	0.378
9	C	-0.601
10	C	-0.601

	x	y	z	Total
	0.915	4.303	0.000	4.399
CHELPG
AIM
ESP

	x	y	z
x	6.247	0.199	0.000
y	0.199	9.445	0.000
z	0.000	0.000	6.526

<r²>	113.182
(<r²>)^1/2	10.639

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)