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	hartrees
Energy at 0K	-210.091973
Energy at 298.15K	-210.096490
Nuclear repulsion energy	141.421400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3085	3.39
2	A	3171	3059	7.68
3	A	3147	3035	1.44
4	A	3036	2928	8.41
5	A	2327	2244	21.55
6	A	1700	1640	18.51
7	A	1450	1398	15.78
8	A	1410	1360	6.35
9	A	1370	1321	5.37
10	A	1251	1207	0.57
11	A	1115	1076	0.04
12	A	969	935	15.76
13	A	914	882	2.67
14	A	663	640	1.86
15	A	391	377	0.14
16	A	154	149	4.95
17	A	3099	2989	7.23
18	A	1444	1393	8.12
19	A	1048	1011	0.68
20	A	972	938	0.98
21	A	746	719	37.39
22	A	523	504	2.88
23	A	285	275	2.76
24	A	145	140	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.223	0.250	0.000
N2	-2.230	-0.335	0.000
C3	0.000	0.988	0.000
H4	-0.099	2.075	0.000
C5	1.213	0.406	0.000
H6	2.080	1.073	0.000
C7	1.490	-1.057	0.000
H8	0.569	-1.652	0.000
H9	2.089	-1.330	0.882
H10	2.089	-1.330	-0.882

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1644	1.4282	2.1433	2.4406	3.4040	3.0110	2.6129	3.7740	3.7740
N2	1.1644		2.5925	3.2169	3.5213	4.5340	3.7888	3.0927	4.5187	4.5187
C3	1.4282	2.5925		1.0915	1.3452	2.0820	2.5300	2.7003	3.2427	3.2427
H4	2.1433	3.2169	1.0915		2.1227	2.3984	3.5118	3.7861	4.1423	4.1423
C5	2.4406	3.5213	1.3452	2.1227		1.0941	1.4889	2.1562	2.1353	2.1353
H6	3.4040	4.5340	2.0820	2.3984	1.0941		2.2102	3.1158	2.5598	2.5598
C7	3.0110	3.7888	2.5300	3.5118	1.4889	2.2102		1.0963	1.1008	1.1008
H8	2.6129	3.0927	2.7003	3.7861	2.1562	3.1158	1.0963		1.7867	1.7867
H9	3.7740	4.5187	3.2427	4.1423	2.1353	2.5598	1.1008	1.7867		1.7640
H10	3.7740	4.5187	3.2427	4.1423	2.1353	2.5598	1.1008	1.7867	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.915	C1	C3	C5	123.259
N2	C1	C3	179.056	C3	C5	H6	116.811
C3	C5	C7	126.352	H4	C3	C5	120.826
C5	C7	H8	112.140	C5	C7	H9	110.184
C5	C7	H10	110.184	H6	C5	C7	116.837
H8	C7	H9	108.827	H8	C7	H10	108.827
H9	C7	H10	106.504

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.368
2	N	-0.278
3	C	1.038
4	H	-0.489
5	C	0.591
6	H	-0.542
7	C	0.257
8	H	-0.167
9	H	-0.021
10	H	-0.021

	x	y	z	Total
	4.198	1.146	0.000	4.352
CHELPG
AIM
ESP

	x	y	z
x	11.451	-0.130	0.000
y	-0.130	7.709	0.000
z	0.000	0.000	5.684

<r²>	126.863
(<r²>)^1/2	11.263

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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