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	hartrees
Energy at 0K	-208.890187
Energy at 298.15K	-208.895037
HF Energy	-208.890187
Nuclear repulsion energy	142.856924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3039	3.85
2	A'	3308	2998	10.64
3	A'	3265	2959	5.84
4	A'	3166	2870	15.86
5	A'	2574	2333	42.50
6	A'	1837	1665	25.34
7	A'	1601	1451	15.57
8	A'	1554	1409	1.38
9	A'	1517	1375	2.56
10	A'	1358	1231	1.69
11	A'	1215	1101	0.21
12	A'	1017	922	12.85
13	A'	944	856	0.74
14	A'	716	649	1.61
15	A'	441	399	0.54
16	A'	178	161	5.74
17	A"	3213	2912	17.25
18	A"	1600	1450	7.74
19	A"	1188	1077	1.05
20	A"	1092	989	2.68
21	A"	830	753	46.42
22	A"	585	530	1.35
23	A"	323	293	2.82
24	A"	165	150	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.220	0.222	0.000
N2	-2.206	-0.315	0.000
C3	0.000	0.977	0.000
H4	-0.107	2.042	0.000
C5	1.193	0.412	0.000
H6	2.038	1.076	0.000
C7	1.488	-1.051	0.000
H8	0.590	-1.650	0.000
H9	2.078	-1.309	0.872
H10	2.078	-1.309	-0.872

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1233	1.4343	2.1333	2.4201	3.3678	2.9923	2.6037	3.7397	3.7397
N2	1.1233		2.5566	3.1568	3.4758	4.4663	3.7666	3.0980	4.4839	4.4839
C3	1.4343	2.5566		1.0709	1.3196	2.0404	2.5151	2.6917	3.2103	3.2103
H4	2.1333	3.1568	1.0709		2.0846	2.3523	3.4801	3.7569	4.0949	4.0949
C5	2.4201	3.4758	1.3196	2.0846		1.0747	1.4927	2.1481	2.1234	2.1234
H6	3.3678	4.4663	2.0404	2.3523	1.0747		2.1968	3.0863	2.5400	2.5400
C7	2.9923	3.7666	2.5151	3.4801	1.4927	2.1968		1.0793	1.0844	1.0844
H8	2.6037	3.0980	2.6917	3.7569	2.1481	3.0863	1.0793		1.7584	1.7584
H9	3.7397	4.4839	3.2103	4.0949	2.1234	2.5400	1.0844	1.7584		1.7445
H10	3.7397	4.4839	3.2103	4.0949	2.1234	2.5400	1.0844	1.7584	1.7445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.010	C1	C3	C5	122.941
N2	C1	C3	176.870	C3	C5	H6	116.532
C3	C5	C7	126.737	H4	C3	C5	121.049
C5	C7	H8	112.275	C5	C7	H9	109.950
C5	C7	H10	109.950	H6	C5	C7	116.732
H8	C7	H9	108.714	H8	C7	H10	108.714
H9	C7	H10	107.089

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)

using model chemistry: HF/Def2TZVPP

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	C	-0.111
2	N	-0.135
3	C	-0.023
4	H	0.100
5	C	-0.003
6	H	0.095
7	C	-0.144
8	H	0.080
9	H	0.071
10	H	0.071

	x	y	z	Total
	4.403	1.259	0.000	4.580
CHELPG
AIM
ESP

	x	y	z
x	10.295	-0.229	0.000
y	-0.229	6.756	0.000
z	0.000	0.000	5.007

<r²>	125.496
(<r²>)^1/2	11.202

All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)