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	hartrees
Energy at 0K	-208.116773
Energy at 298.15K	-208.121312
HF Energy	-207.638102
Nuclear repulsion energy	136.949435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3049	7.26
2	A'	3183	3038	5.84
3	A'	3154	3011	8.32
4	A'	3079	2939	9.53
5	A'	2139	2042	3.81
6	A'	1691	1614	2.18
7	A'	1590	1518	10.92
8	A'	1496	1428	4.72
9	A'	1388	1325	0.12
10	A'	1383	1320	0.03
11	A'	1160	1107	1.85
12	A'	1012	966	3.63
13	A'	930	887	5.43
14	A'	581	554	0.01
15	A'	413	394	0.95
16	A'	193	184	2.75
17	A"	3143	3000	11.38
18	A"	1581	1509	8.51
19	A"	1134	1082	0.25
20	A"	1014	968	51.42
21	A"	834	796	0.22
22	A"	523	499	2.35
23	A"	186	178	1.33
24	A"	180	172	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	2.647	0.455	0.000
H2	2.674	-1.088	0.886
H3	2.674	-1.088	-0.886
C4	2.280	-0.577	0.000
H5	0.290	-1.586	0.000
C6	0.764	-0.606	0.000
H7	0.459	1.490	0.000
C8	0.000	0.503	0.000
N9	-2.627	0.440	0.000
C10	-1.437	0.470	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7801	1.7801	1.0954	3.1182	2.1607	2.4197	2.6470	5.2732	4.0838
H2	1.7801		1.7725	1.0962	2.5916	2.1595	3.5123	3.2353	5.5868	4.4845
H3	1.7801	1.7725		1.0962	2.5916	2.1595	3.5123	3.2353	5.5868	4.4845
C4	1.0954	1.0962	1.0962		2.2318	1.5161	2.7547	2.5232	5.0110	3.8619
H5	3.1182	2.5916	2.5916	2.2318		1.0894	3.0811	2.1098	3.5511	2.6850
C6	2.1607	2.1595	2.1595	1.5161	1.0894		2.1180	1.3472	3.5485	2.4502
H7	2.4197	3.5123	3.5123	2.7547	3.0811	2.1180		1.0883	3.2598	2.1535
C8	2.6470	3.2353	3.2353	2.5232	2.1098	1.3472	1.0883		2.6274	1.4375
N9	5.2732	5.5868	5.5868	5.0110	3.5511	3.5485	3.2598	2.6274		1.1899
C10	4.0838	4.4845	4.4845	3.8619	2.6850	2.4502	2.1535	1.4375	1.1899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.632	H1	C4	H3	108.632
H1	C4	C6	110.633	H2	C4	H3	107.900
H2	C4	C6	110.483	H3	C4	C6	110.483
C4	C6	H5	116.923	C4	C6	C8	123.477
H5	C6	C8	119.600	C6	C8	H7	120.467
C6	C8	C10	123.222	H7	C8	C10	116.311
C8	C10	N9	179.903

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.199	0.094
2	H	0.211	0.089
3	H	0.211	0.089
4	C	-0.584	-0.245
5	H	0.211	0.105
6	C	-0.131	0.085
7	H	0.234	0.246
8	C	-0.182	-0.525
9	N	-0.416	-0.445
10	C	0.247	0.506

	x	y	z	Total
	3.931	-0.430	0.000	3.954
CHELPG
AIM
ESP	3.929	-0.401	0.000	3.950

	x	y	z
x	8.932	-1.279	0.000
y	-1.279	5.494	0.000
z	0.000	0.000	3.075

<r²>	154.841
(<r²>)^1/2	12.443

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

using model chemistry: MP2/3-21G

States and conformations

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