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	hartrees
Energy at 0K	-226.030693
Energy at 298.15K	-226.038050
Nuclear repulsion energy	155.771455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3392	0.01
2	A'	3224	2916	45.30
3	A'	3212	2905	4.68
4	A'	2594	2346	14.95
5	A'	1856	1679	37.29
6	A'	1634	1478	3.54
7	A'	1607	1454	3.85
8	A'	1537	1391	16.61
9	A'	1428	1291	4.93
10	A'	1189	1076	15.67
11	A'	1104	998	62.55
12	A'	998	903	19.91
13	A'	908	821	209.09
14	A'	577	521	0.59
15	A'	409	370	9.09
16	A'	184	167	9.17
17	A"	3829	3463	0.28
18	A"	3271	2958	46.84
19	A"	3244	2934	0.03
20	A"	1519	1373	0.07
21	A"	1429	1292	0.15
22	A"	1270	1149	0.00
23	A"	1056	955	0.73
24	A"	817	739	0.94
25	A"	437	395	0.25
26	A"	318	288	54.39
27	A"	117	106	2.27

Atom	x (Å)	y (Å)	z (Å)
H1	2.541	-0.059	0.808
H2	2.541	-0.059	-0.808
N3	2.214	-0.546	0.000
H4	0.489	-1.273	0.868
H5	0.489	-1.273	-0.868
C6	0.776	-0.693	0.000
H7	0.257	1.227	0.873
H8	0.257	1.227	-0.873
C9	0.000	0.638	0.000
N10	-2.570	0.252	0.000
C11	-1.455	0.432	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6165	0.9982	2.3845	2.9143	2.0418	2.6218	3.1140	2.7558	5.1838	4.1062
H2	1.6165		0.9982	2.9143	2.3845	2.0418	3.1140	2.6218	2.7558	5.1838	4.1062
N3	0.9982	0.9982		2.0635	2.0635	1.4455	2.7809	2.7809	2.5104	4.8501	3.7968
H4	2.3845	2.9143	2.0635		1.7368	1.0831	2.5107	3.0557	2.1553	3.5266	2.7274
H5	2.9143	2.3845	2.0635	1.7368		1.0831	3.0557	2.5107	2.1553	3.5266	2.7274
C6	2.0418	2.0418	1.4455	1.0831	1.0831		2.1719	2.1719	1.5404	3.4768	2.4982
H7	2.6218	3.1140	2.7809	2.5107	3.0557	2.1719		1.7466	1.0843	3.1158	2.0803
H8	3.1140	2.6218	2.7809	3.0557	2.5107	2.1719	1.7466		1.0843	3.1158	2.0803
C9	2.7558	2.7558	2.5104	2.1553	2.1553	1.5404	1.0843	1.0843		2.5992	1.4698
N10	5.1838	5.1838	4.8501	3.5266	3.5266	3.4768	3.1158	3.1158	2.5992		1.1295
C11	4.1062	4.1062	3.7968	2.7274	2.7274	2.4982	2.0803	2.0803	1.4698	1.1295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.128	H1	N3	C6	112.043
H2	N3	C6	112.043	N3	C6	H4	108.542
N3	C6	H5	108.542	N3	C6	C9	114.399
H4	C6	H5	106.602	H4	C6	C9	109.234
H5	C6	C9	109.234	C6	C9	H7	110.479
C6	C9	H8	110.479	C6	C9	C11	112.156
H7	C9	H8	107.301	H7	C9	C11	108.129
H8	C9	C11	108.129	C9	C11	N10	178.925

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.332	0.378	0.386
2	H	0.332	0.378	0.386
3	N	-0.815	-1.052	-1.057
4	H	0.233	-0.032	-0.004
5	H	0.233	-0.032	-0.004
6	C	-0.201	0.532	0.476
7	H	0.252	0.077	0.108
8	H	0.252	0.077	0.108
9	C	-0.449	-0.175	-0.247
10	N	-0.336	-0.498	-0.486
11	C	0.169	0.345	0.335

	x	y	z	Total
	3.785	1.658	0.000	4.132
CHELPG
AIM
ESP	3.844	1.638	0.000	4.179

	x	y	z
x	7.884	0.161	0.000
y	0.161	4.970	0.000
z	0.000	0.000	4.931

<r²>	151.519
(<r²>)^1/2	12.309

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

using model chemistry: HF/6-311G*

States and conformations

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