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	hartrees
Energy at 0K	-210.229774
Energy at 298.15K	-210.234336
HF Energy	-210.229774
Nuclear repulsion energy	141.906129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3073	3.53
2	A	3156	3047	8.26
3	A	3122	3014	2.88
4	A	3027	2922	8.73
5	A	2336	2255	19.69
6	A	1688	1630	15.97
7	A	1486	1434	18.80
8	A	1433	1384	5.81
9	A	1407	1358	3.81
10	A	1269	1226	0.88
11	A	1128	1089	0.19
12	A	969	936	14.41
13	A	901	870	2.47
14	A	673	650	1.23
15	A	399	385	0.16
16	A	160	155	4.60
17	A	3071	2965	9.77
18	A	1483	1432	10.22
19	A	1074	1036	0.79
20	A	993	958	0.92
21	A	757	731	40.28
22	A	534	516	3.18
23	A	291	281	2.80
24	A	144	139	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.182	0.302	0.000
N2	-2.196	-0.252	0.000
C3	0.000	0.967	0.000
H4	-0.026	2.023	0.000
C5	1.210	0.361	0.000
H6	2.063	0.985	0.000
C7	1.440	-1.098	0.000
H8	0.506	-1.658	0.000
H9	2.011	-1.390	0.883
H10	2.011	-1.390	-0.883

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1553	1.3564	2.0739	2.3929	3.3158	2.9718	2.5864	3.7195	3.7195
N2	1.1553		2.5116	3.1443	3.4607	4.4345	3.7326	3.0457	4.4463	4.4463
C3	1.3564	2.5116		1.0566	1.3534	2.0628	2.5170	2.6733	3.2213	3.2213
H4	2.0739	3.1443	1.0566		2.0715	2.3326	3.4479	3.7195	4.0713	4.0713
C5	2.3929	3.4607	1.3534	2.0715		1.0562	1.4765	2.1382	2.1178	2.1178
H6	3.3158	4.4345	2.0628	2.3326	1.0562		2.1733	3.0669	2.5334	2.5334
C7	2.9718	3.7326	2.5170	3.4479	1.4765	2.1733		1.0890	1.0913	1.0913
H8	2.5864	3.0457	2.6733	3.7195	2.1382	3.0669	1.0890		1.7653	1.7653
H9	3.7195	4.4463	3.2213	4.0713	2.1178	2.5334	1.0913	1.7653		1.7658
H10	3.7195	4.4463	3.2213	4.0713	2.1178	2.5334	1.0913	1.7653	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	117.974	C1	C3	C5	124.022
N2	C1	C3	179.272	C3	C5	H6	117.218
C3	C5	C7	125.550	H4	C3	C5	118.004
C5	C7	H8	112.023	C5	C7	H9	110.222
C5	C7	H10	110.222	H6	C5	C7	117.232
H8	C7	H9	108.125	H8	C7	H10	108.125
H9	C7	H10	108.002

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

using model chemistry: B3LYP/TZVP

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	0.015
2	N	-0.115
3	C	-0.180
4	H	0.166
5	C	-0.092
6	H	0.144
7	C	-0.364
8	H	0.148
9	H	0.139
10	H	0.139

	x	y	z	Total
	4.165	1.146	0.000	4.319
CHELPG
AIM
ESP

	x	y	z
x	10.959	-0.101	0.000
y	-0.101	6.971	0.000
z	0.000	0.000	4.866

<r²>	126.665
(<r²>)^1/2	11.255

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

using model chemistry: B3LYP/TZVP

States and conformations

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