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	hartrees
Energy at 0K	-210.066440
Energy at 298.15K	-210.070895
Nuclear repulsion energy	138.348815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3067	6.18
2	A'	3183	3060	4.96
3	A'	3155	3032	6.60
4	A'	3048	2929	11.16
5	A'	2362	2271	22.26
6	A'	1732	1664	23.65
7	A'	1451	1395	17.71
8	A'	1386	1333	1.47
9	A'	1314	1263	0.58
10	A'	1286	1236	1.02
11	A'	1138	1093	0.37
12	A'	1056	1015	7.99
13	A'	909	873	9.18
14	A'	562	540	0.00
15	A'	397	381	1.52
16	A'	176	169	3.28
17	A"	3115	2994	6.42
18	A"	1441	1385	8.81
19	A"	1052	1011	0.51
20	A"	984	946	34.88
21	A"	802	771	1.08
22	A"	501	481	3.95
23	A"	208	200	1.96
24	A"	175	168	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	2.657	0.425	0.000
H2	2.633	-1.128	0.881
H3	2.633	-1.128	-0.881
C4	2.246	-0.593	0.000
H5	0.260	-1.566	0.000
C6	0.760	-0.593	0.000
H7	0.451	1.507	0.000
C8	0.000	0.512	0.000
N9	-2.588	0.447	0.000
C10	-1.425	0.467	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7849	1.7849	1.0972	3.1159	2.1530	2.4576	2.6589	5.2456	4.0830
H2	1.7849		1.7621	1.1009	2.5688	2.1375	3.5321	3.2240	5.5238	4.4480
H3	1.7849	1.7621		1.1009	2.5688	2.1375	3.5321	3.2240	5.5238	4.4480
C4	1.0972	1.1009	1.1009		2.2116	1.4859	2.7621	2.5027	4.9446	3.8209
H5	3.1159	2.5688	2.5688	2.2116		1.0937	3.0783	2.0935	3.4875	2.6399
C6	2.1530	2.1375	2.1375	1.4859	1.0937		2.1224	1.3409	3.5060	2.4286
H7	2.4576	3.5321	3.5321	2.7621	3.0783	2.1224		1.0925	3.2184	2.1454
C8	2.6589	3.2240	3.2240	2.5027	2.0935	1.3409	1.0925		2.5889	1.4260
N9	5.2456	5.5238	5.5238	4.9446	3.4875	3.5060	3.2184	2.5889		1.1629
C10	4.0830	4.4480	4.4480	3.8209	2.6399	2.4286	2.1454	1.4260	1.1629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.583	H1	C4	H3	108.583
H1	C4	C6	112.045	H2	C4	H3	106.312
H2	C4	C6	110.561	H3	C4	C6	110.561
C4	C6	H5	117.228	C4	C6	C8	124.513
H5	C6	C8	118.259	C6	C8	H7	121.093
C6	C8	C10	122.708	H7	C8	C10	116.199
C8	C10	N9	179.121

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

using model chemistry: B1B95/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	H	0.039
2	H	0.063
3	H	0.063
4	C	-0.001
5	H	0.025
6	C	-0.052
7	H	0.040
8	C	-0.008
9	N	-0.125
10	C	-0.043

	x	y	z	Total
	4.471	-0.636	0.000	4.516
CHELPG
AIM
ESP

	x	y	z
x	10.982	-1.705	0.000
y	-1.705	6.464	0.000
z	0.000	0.000	3.961

<r²>	151.220
(<r²>)^1/2	12.297

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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