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	hartrees
Energy at 0K	-39.298804
Energy at 298.15K	-39.306073
Nuclear repulsion energy	84.564408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3362	0.19
2	A'	3271	2937	55.29
3	A'	3261	2929	10.96
4	A'	2603	2338	24.21
5	A'	1829	1642	32.45
6	A'	1626	1460	2.19
7	A'	1606	1442	4.90
8	A'	1535	1378	19.08
9	A'	1415	1271	13.83
10	A'	1183	1062	23.42
11	A'	1114	1000	54.58
12	A'	996	895	26.93
13	A'	914	821	181.70
14	A'	563	505	1.19
15	A'	400	360	10.08
16	A'	179	161	9.60
17	A"	3836	3445	0.98
18	A"	3329	2990	63.82
19	A"	3306	2968	1.75
20	A"	1499	1346	0.18
21	A"	1415	1271	0.00
22	A"	1251	1123	0.55
23	A"	1035	930	1.16
24	A"	804	722	0.46
25	A"	423	380	0.08
26	A"	305	274	63.58
27	A"	116	104	2.66

Atom	x (Å)	y (Å)	z (Å)
H1	2.461	-0.284	0.813
H2	2.461	-0.284	-0.813
N3	2.096	-0.752	0.000
H4	0.293	-1.306	0.876
H5	0.293	-1.306	-0.876
C6	0.637	-0.759	0.000
H7	0.306	1.217	0.881
H8	0.306	1.217	-0.881
C9	0.000	0.656	0.000
N10	-2.639	0.514	0.000
C11	-1.489	0.587	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6253	1.0062	2.3975	2.9318	2.0526	2.6274	3.1253	2.7572	5.2256	4.1264
H2	1.6253		1.0062	2.9318	2.3975	2.0526	3.1253	2.6274	2.7572	5.2256	4.1264
N3	1.0062	1.0062		2.0797	2.0797	1.4595	2.8036	2.8036	2.5255	4.9014	3.8278
H4	2.3975	2.9318	2.0797		1.7521	1.0887	2.5236	3.0751	2.1688	3.5604	2.7443
H5	2.9318	2.3975	2.0797	1.7521		1.0887	3.0751	2.5236	2.1688	3.5604	2.7443
C6	2.0526	2.0526	1.4595	1.0887	1.0887		2.1887	2.1887	1.5515	3.5141	2.5166
H7	2.6274	3.1253	2.8036	2.5236	3.0751	2.1887		1.7621	1.0887	3.1535	2.0970
H8	3.1253	2.6274	2.8036	3.0751	2.5236	2.1887	1.7621		1.0887	3.1535	2.0970
C9	2.7572	2.7572	2.5255	2.1688	2.1688	1.5515	1.0887	1.0887		2.6426	1.4909
N10	5.2256	5.2256	4.9014	3.5604	3.5604	3.5141	3.1535	3.1535	2.6426		1.1518
C11	4.1264	4.1264	3.8278	2.7443	2.7443	2.5166	2.0970	2.0970	1.4909	1.1518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.729	H1	N3	C6	111.384
H2	N3	C6	111.384	N3	C6	H4	108.531
N3	C6	H5	108.531	N3	C6	C9	113.986
H4	C6	H5	107.159	H4	C6	C9	109.207
H5	C6	C9	109.207	C6	C9	H7	110.774
C6	C9	H8	110.774	C6	C9	C11	111.601
H7	C9	H8	108.054	H7	C9	C11	107.745
H8	C9	C11	107.745	C9	C11	N10	178.967

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)

using model chemistry: HF/CEP-31G*

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	0.290
2	H	0.290
3	N	-0.602
4	H	0.128
5	H	0.128
6	C	-0.158
7	H	0.130
8	H	0.130
9	C	-0.032
10	N	0.340
11	C	-0.644

	x	y	z	Total
	3.917	1.433	0.000	4.171
CHELPG
AIM
ESP

	x	y	z
x	7.952	-0.222	0.000
y	-0.222	4.893	0.000
z	0.000	0.000	4.809

<r²>	122.037
(<r²>)^1/2	11.047

All results from a given calculation for C3H6N2 (3-Aminopropionitrile)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)