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	hartrees
Energy at 0K	-225.980969
Energy at 298.15K	-225.988300
HF Energy	-225.980969
Nuclear repulsion energy	155.529212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3356	0.69
2	A'	3245	2916	36.36
3	A'	3228	2900	6.05
4	A'	2614	2349	14.91
5	A'	1838	1651	32.30
6	A'	1645	1478	2.14
7	A'	1618	1454	3.52
8	A'	1545	1388	14.62
9	A'	1435	1289	5.67
10	A'	1197	1075	14.88
11	A'	1106	994	62.57
12	A'	1005	903	18.54
13	A'	906	814	213.79
14	A'	572	514	0.71
15	A'	409	368	9.28
16	A'	182	164	9.53
17	A"	3824	3436	1.61
18	A"	3294	2960	37.68
19	A"	3265	2934	0.27
20	A"	1516	1362	0.06
21	A"	1429	1284	0.08
22	A"	1272	1143	0.02
23	A"	1056	948	0.86
24	A"	821	737	0.97
25	A"	433	389	0.46
26	A"	322	289	58.50
27	A"	115	104	2.37

Atom	x (Å)	y (Å)	z (Å)
H1	2.542	-0.050	0.810
H2	2.542	-0.050	-0.810
N3	2.217	-0.540	0.000
H4	0.495	-1.271	0.870
H5	0.495	-1.271	-0.870
C6	0.780	-0.692	0.000
H7	0.257	1.227	0.874
H8	0.257	1.227	-0.874
C9	0.000	0.639	0.000
N10	-2.577	0.244	0.000
C11	-1.457	0.428	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6204	1.0012	2.3847	2.9164	2.0434	2.6185	3.1129	2.7554	5.1914	4.1083
H2	1.6204		1.0012	2.9164	2.3847	2.0434	3.1129	2.6185	2.7554	5.1914	4.1083
N3	1.0012	1.0012		2.0631	2.0631	1.4453	2.7799	2.7799	2.5105	4.8577	3.7992
H4	2.3847	2.9164	2.0631		1.7396	1.0832	2.5097	3.0562	2.1561	3.5343	2.7303
H5	2.9164	2.3847	2.0631	1.7396		1.0832	3.0562	2.5097	2.1561	3.5343	2.7303
C6	2.0434	2.0434	1.4453	1.0832	1.0832		2.1726	2.1726	1.5420	3.4849	2.5014
H7	2.6185	3.1129	2.7799	2.5097	3.0562	2.1726		1.7488	1.0848	3.1245	2.0833
H8	3.1129	2.6185	2.7799	3.0562	2.5097	2.1726	1.7488		1.0848	3.1245	2.0833
C9	2.7554	2.7554	2.5105	2.1561	2.1561	1.5420	1.0848	1.0848		2.6072	1.4721
N10	5.1914	5.1914	4.8577	3.5343	3.5343	3.4849	3.1245	3.1245	2.6072		1.1352
C11	4.1083	4.1083	3.7992	2.7303	2.7303	2.5014	2.0833	2.0833	1.4721	1.1352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.045	H1	N3	C6	112.001
H2	N3	C6	112.001	N3	C6	H4	108.521
N3	C6	H5	108.521	N3	C6	C9	114.327
H4	C6	H5	106.835	H4	C6	C9	109.186
H5	C6	C9	109.186	C6	C9	H7	110.388
C6	C9	H8	110.388	C6	C9	C11	112.154
H7	C9	H8	107.412	H7	C9	C11	108.171
H8	C9	C11	108.171	C9	C11	N10	178.894

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

using model chemistry: HF/6-31G*

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	0.340
2	H	0.340
3	N	-0.832
4	H	0.193
5	H	0.193
6	C	-0.128
7	H	0.215
8	H	0.215
9	C	-0.377
10	N	-0.457
11	C	0.298

	x	y	Total
	3.716	1.715	4.093
CHELPG	3.747	1.699	4.114
AIM	-2.801	-0.246	2.812
ESP	3.774	1.695	4.137

	x	y	z
x	7.667	0.224	0.002
y	0.224	4.585	0.000
z	0.002	0.000	4.734

<r²>	151.768
(<r²>)^1/2	12.319

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

using model chemistry: HF/6-31G*

States and conformations

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