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	hartrees
Energy at 0K	-249.306636
Energy at 298.15K	-249.298735
HF Energy	-249.480669
Nuclear repulsion energy	194.114187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3047	14.31
2	A	3132	3022	24.86
3	A	3111	3002	4.74
4	A	3078	2970	2.59
5	A	3074	2967	16.41
6	A	3025	2919	23.17
7	A	3024	2918	7.57
8	A	2362	2279	9.51
9	A	1747	1686	2.04
10	A	1490	1438	8.59
11	A	1479	1427	5.62
12	A	1456	1405	7.34
13	A	1414	1364	1.55
14	A	1355	1308	2.10
15	A	1335	1289	0.35
16	A	1300	1254	9.01
17	A	1224	1181	0.11
18	A	1133	1093	0.64
19	A	1074	1036	4.23
20	A	1071	1034	0.58
21	A	1013	977	23.55
22	A	956	922	9.96
23	A	938	905	2.34
24	A	901	869	1.10
25	A	774	747	0.69
26	A	571	551	0.32
27	A	452	436	0.65
28	A	391	377	1.12
29	A	295	285	1.25
30	A	264	255	4.37
31	A	212	205	0.94
32	A	137	132	3.92
33	A	73	70	2.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.617	0.272	0.098
H2	3.098	-1.127	-0.831
H3	2.746	-1.046	0.906
C4	2.805	-0.457	-0.013
H5	1.486	0.831	-1.223
C6	1.506	0.224	-0.318
H7	0.395	-0.466	1.325
C8	0.405	0.140	0.422
C9	-0.886	0.855	0.097
N10	-2.900	-0.804	-0.164
C11	-2.016	-0.068	-0.054
H12	-0.782	1.435	-0.826
H13	-1.145	1.568	0.892

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7581	1.7744	1.0968	2.5693	2.1518	3.5253	3.2305	4.5405	6.6100	5.6448	4.6427	4.9985
H2	1.7581		1.7740	1.0967	2.5669	2.1495	3.5196	3.2287	4.5455	6.0431	5.2795	4.6495	5.3134
H3	1.7744	1.7740		1.0933	3.1066	2.1567	2.4576	2.6689	4.1791	5.7520	4.9557	4.6483	4.6881
C4	1.0968	1.0967	1.0933		2.2063	1.4983	2.7567	2.5114	3.9195	5.7177	4.8371	4.1366	4.5307
H5	2.5693	2.5669	3.1066	2.2063		1.0902	3.0608	2.0864	2.7150	4.7987	3.7995	2.3801	3.4553
C6	2.1518	2.1495	2.1567	1.4983	1.0902		2.1005	1.3296	2.5090	4.5269	3.5440	2.6383	3.2096
H7	3.5253	3.5196	2.4576	2.7567	3.0608	2.1005		1.0878	2.2126	3.6319	2.8062	3.1029	2.5880
C8	3.2305	3.2287	2.6689	2.5114	2.0864	1.3296	1.0878		1.5114	3.4867	2.4761	2.1550	2.1594
C9	4.5405	4.5455	4.1791	3.9195	2.7150	2.5090	2.2126	1.5114		2.6217	1.4663	1.0953	1.0984
N10	6.6100	6.0431	5.7520	5.7177	4.7987	4.5269	3.6319	3.4867	2.6217		1.1555	3.1519	3.1330
C11	5.6448	5.2795	4.9557	4.8371	3.7995	3.5440	2.8062	2.4761	1.4663	1.1555		2.0920	2.0800
H12	4.6427	4.6495	4.6483	4.1366	2.3801	2.6383	3.1029	2.1550	1.0953	3.1519	2.0920		1.7607
H13	4.9985	5.3134	4.6881	4.5307	3.4553	3.2096	2.5880	2.1594	1.0984	3.1330	2.0800	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.791	H1	C4	H3	108.302
H1	C4	C6	110.969	H2	C4	H3	108.272
H2	C4	C6	110.801	H3	C4	C6	111.533
C4	C6	H5	115.832	C4	C6	C8	125.113
H5	C6	C8	119.055	C6	C8	H7	120.446
C6	C8	C9	123.948	H7	C8	C9	115.605
C8	C9	C11	112.320	C8	C9	H12	110.590
C8	C9	H13	110.762	C9	C11	N10	179.036
C11	C9	H12	108.454	C11	C9	H13	107.373
H12	C9	H13	107.140

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: G4

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	0.132
2	H	0.135
3	H	0.127
4	C	-0.427
5	H	0.089
6	C	-0.022
7	H	0.104
8	C	-0.024
9	C	-0.377
10	N	-0.306
11	C	0.258
12	H	0.153
13	H	0.158

	x	y	z	Total
	3.592	2.199	0.304	4.222
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	235.185
(<r²>)^1/2	15.336

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: G4

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)