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	hartrees
Energy at 0K	-209.905077
Energy at 298.15K	-209.910353
HF Energy	-209.680924
Nuclear repulsion energy	147.354030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3125	5.79
2	A'	3221	3058	0.96
3	A'	3198	3036	3.38
4	A'	2298	2182	15.65
5	A'	1550	1472	0.61
6	A'	1415	1343	0.30
7	A'	1244	1180	1.48
8	A'	1162	1103	0.74
9	A'	1101	1045	5.39
10	A'	982	932	23.63
11	A'	830	788	1.75
12	A'	770	731	4.00
13	A'	530	503	0.56
14	A'	213	202	3.92
15	A"	3280	3113	0.22
16	A"	3195	3032	9.16
17	A"	1514	1437	2.47
18	A"	1230	1168	0.62
19	A"	1140	1083	2.18
20	A"	1114	1057	6.69
21	A"	927	880	0.18
22	A"	846	803	8.76
23	A"	549	521	0.88
24	A"	217	206	2.63

Atom	x (Å)	y (Å)	z (Å)
H1	-1.496	-1.524	1.160
H2	-1.496	-1.524	-1.160
H3	0.353	-1.434	-1.155
H4	0.353	-1.434	1.155
H5	-1.547	0.779	0.000
C6	-0.605	0.234	0.000
N7	1.595	1.529	0.000
C8	0.592	0.950	0.000
C9	-0.605	-1.056	0.813
C10	-0.605	-1.056	-0.813

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.3201	2.9640	1.8510	2.5793	2.2870	4.4970	3.4390	1.0650	2.2152
H2	2.3201		1.8510	2.9640	2.5793	2.2870	4.4970	3.4390	2.2152	1.0650
H3	2.9640	1.8510		2.3099	3.1370	2.2433	3.4144	2.6596	2.2211	1.0849
H4	1.8510	2.9640	2.3099		3.1370	2.2433	3.4144	2.6596	1.0849	2.2211
H5	2.5793	2.5793	3.1370	3.1370		1.0886	3.2302	2.1459	2.2169	2.2169
C6	2.2870	2.2870	2.2433	2.2433	1.0886		2.5529	1.3948	1.5243	1.5243
N7	4.4970	4.4970	3.4144	3.4144	3.2302	2.5529		1.1581	3.4902	3.4902
C8	3.4390	3.4390	2.6596	2.6596	2.1459	1.3948	1.1581		2.4729	2.4729
C9	1.0650	2.2152	2.2211	1.0849	2.2169	1.5243	3.4902	2.4729		1.6262
C10	2.2152	1.0650	1.0849	2.2211	2.2169	1.5243	3.4902	2.4729	1.6262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	118.850	H1	C9	C6	123.085
H1	C9	C10	109.012	H2	C10	H3	118.850
H2	C10	C6	123.085	H2	C10	C9	109.012
H3	C10	C6	117.591	H3	C10	C9	108.366
H4	C9	C6	117.591	H4	C9	C10	108.366
H5	C6	C8	119.054	H5	C6	C9	115.071
H5	C6	C10	115.071	C6	C8	N7	179.148
C6	C9	C10	57.764	C6	C10	C9	57.764
C8	C6	C9	115.732	C8	C6	C10	115.732
C9	C6	C10	64.472

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B2PLYP/6-31G*

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	0.188
2	H	0.188
3	H	0.199
4	H	0.199
5	H	0.217
6	C	-0.211
7	N	-0.476
8	C	0.337
9	C	-0.320
10	C	-0.320

	x	y	z
x	5.020	0.482	0.000
y	0.482	8.184	0.000
z	0.000	0.000	5.043

<r²>	114.625
(<r²>)^1/2	10.706

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)