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	hartrees
Energy at 0K	-226.061341
Energy at 298.15K	-226.068687
HF Energy	-226.061341
Nuclear repulsion energy	155.916103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3389	2.00
2	A'	3209	2915	38.21
3	A'	3199	2907	1.03
4	A'	2599	2362	17.82
5	A'	1805	1640	36.14
6	A'	1625	1476	3.98
7	A'	1597	1451	4.39
8	A'	1532	1392	16.99
9	A'	1421	1291	4.40
10	A'	1181	1073	22.39
11	A'	1094	994	41.49
12	A'	992	902	13.79
13	A'	866	787	209.98
14	A'	575	522	0.61
15	A'	409	371	9.02
16	A'	184	168	9.12
17	A"	3816	3467	3.39
18	A"	3258	2960	34.53
19	A"	3232	2937	0.89
20	A"	1502	1364	0.00
21	A"	1417	1288	0.00
22	A"	1260	1145	0.00
23	A"	1050	954	0.50
24	A"	820	745	0.81
25	A"	435	395	0.32
26	A"	314	286	49.70
27	A"	115	105	2.80

Atom	x (Å)	y (Å)	z (Å)
H1	2.546	-0.068	0.812
H2	2.546	-0.068	-0.812
N3	2.210	-0.543	0.000
H4	0.485	-1.267	0.869
H5	0.485	-1.267	-0.869
C6	0.774	-0.690	0.000
H7	0.255	1.227	0.875
H8	0.255	1.227	-0.875
C9	0.000	0.640	0.000
N10	-2.567	0.249	0.000
C11	-1.454	0.430	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6233	0.9986	2.3855	2.9175	2.0462	2.6332	3.1262	2.7648	5.1866	4.1117
H2	1.6233		0.9986	2.9175	2.3855	2.0462	3.1262	2.6332	2.7648	5.1866	4.1117
N3	0.9986	0.9986		2.0632	2.0632	1.4439	2.7793	2.7793	2.5073	4.8422	3.7910
H4	2.3855	2.9175	2.0632		1.7381	1.0826	2.5053	3.0524	2.1517	3.5166	2.7191
H5	2.9175	2.3855	2.0632	1.7381		1.0826	3.0524	2.5053	2.1517	3.5166	2.7191
C6	2.0462	2.0462	1.4439	1.0826	1.0826		2.1706	2.1706	1.5393	3.4701	2.4933
H7	2.6332	3.1262	2.7793	2.5053	3.0524	2.1706		1.7493	1.0836	3.1115	2.0783
H8	3.1262	2.6332	2.7793	3.0524	2.5053	2.1706	1.7493		1.0836	3.1115	2.0783
C9	2.7648	2.7648	2.5073	2.1517	2.1517	1.5393	1.0836	1.0836		2.5963	1.4689
N10	5.1866	5.1866	4.8422	3.5166	3.5166	3.4701	3.1115	3.1115	2.5963		1.1275
C11	4.1117	4.1117	3.7910	2.7191	2.7191	2.4933	2.0783	2.0783	1.4689	1.1275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.736	H1	N3	C6	112.523
H2	N3	C6	112.523	N3	C6	H4	108.657
N3	C6	H5	108.657	N3	C6	C9	114.340
H4	C6	H5	106.794	H4	C6	C9	109.064
H5	C6	C9	109.064	C6	C9	H7	110.489
C6	C9	H8	110.489	C6	C9	C11	111.938
H7	C9	H8	107.631	H7	C9	C11	108.074
H8	C9	C11	108.074	C9	C11	N10	179.025

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

using model chemistry: HF/TZVP

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	0.189
2	H	0.189
3	N	-0.398
4	H	0.105
5	H	0.105
6	C	-0.100
7	H	0.115
8	H	0.115
9	C	-0.138
10	N	-0.129
11	C	-0.053

	x	y	z	Total
	3.861	1.618	0.000	4.186
CHELPG
AIM
ESP

	x	y	z
x	8.363	0.095	0.000
y	0.095	5.316	0.000
z	0.000	0.000	5.194

<r²>	151.322
(<r²>)^1/2	12.301

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

using model chemistry: HF/TZVP

States and conformations

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