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	hartrees
Energy at 0K	-210.070204
Energy at 298.15K	-210.074558
HF Energy	-210.070204
Nuclear repulsion energy	138.032496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3063	18.49
2	A'	3099	3055	1.39
3	A'	3062	3018	14.71
4	A'	2969	2926	17.41
5	A'	2252	2220	16.98
6	A'	1655	1631	21.85
7	A'	1457	1436	18.75
8	A'	1381	1361	2.25
9	A'	1306	1287	0.59
10	A'	1285	1266	1.22
11	A'	1110	1094	0.10
12	A'	1025	1011	7.68
13	A'	894	882	8.42
14	A'	553	545	0.00
15	A'	389	384	1.44
16	A'	171	168	3.49
17	A"	3018	2975	15.69
18	A"	1447	1427	9.00
19	A"	1039	1024	0.31
20	A"	960	947	41.58
21	A"	782	770	1.19
22	A"	487	480	4.18
23	A"	189	187	1.83
24	A"	165	163	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	2.665	0.397	0.000
H2	2.632	-1.152	0.880
H3	2.632	-1.152	-0.880
C4	2.249	-0.616	0.000
H5	0.251	-1.576	0.000
C6	0.755	-0.608	0.000
H7	0.463	1.495	0.000
C8	0.000	0.508	0.000
N9	-2.590	0.483	0.000
C10	-1.423	0.483	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7822	1.7822	1.0953	3.1170	2.1582	2.4601	2.6670	5.2551	4.0890
H2	1.7822		1.7609	1.0995	2.5737	2.1441	3.5339	3.2344	5.5424	4.4608
H3	1.7822	1.7609		1.0995	2.5737	2.1441	3.5339	3.2344	5.5424	4.4608
C4	1.0953	1.0995	1.0995		2.2162	1.4946	2.7656	2.5147	4.9622	3.8337
H5	3.1170	2.5737	2.5737	2.2162		1.0910	3.0782	2.0989	3.5084	2.6540
C6	2.1582	2.1441	2.1441	1.4946	1.0910		2.1230	1.3471	3.5177	2.4360
H7	2.4601	3.5339	3.5339	2.7656	3.0782	2.1230		1.0904	3.2164	2.1409
C8	2.6670	3.2344	3.2344	2.5147	2.0989	1.3471	1.0904		2.5898	1.4236
N9	5.2551	5.5424	5.5424	4.9622	3.5084	3.5177	3.2164	2.5898		1.1663
C10	4.0890	4.4608	4.4608	3.8337	2.6540	2.4360	2.1409	1.4236	1.1663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.540	H1	C4	H3	108.540
H1	C4	C6	111.831	H2	C4	H3	106.566
H2	C4	C6	110.594	H3	C4	C6	110.594
C4	C6	H5	117.201	C4	C6	C8	124.283
H5	C6	C8	118.516	C6	C8	H7	121.028
C6	C8	C10	122.756	H7	C8	C10	116.215
C8	C10	N9	179.285

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

using model chemistry: B97D3/6-311G**

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	0.118
2	H	0.134
3	H	0.134
4	C	-0.281
5	H	0.123
6	C	-0.097
7	H	0.132
8	C	-0.079
9	N	-0.252
10	C	0.067

	x	y	z	Total
	4.573	-0.686	0.000	4.624
CHELPG
AIM
ESP

	x	y	z
x	11.728	-1.894	0.000
y	-1.894	6.729	0.000
z	0.000	0.000	4.291

<r²>	152.275
(<r²>)^1/2	12.340

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

using model chemistry: B97D3/6-311G**

States and conformations

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