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	hartrees
Energy at 0K	-227.261739
Energy at 298.15K	-227.268713
HF Energy	-227.261739
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3326	1.25
2	A'	3018	2959	31.30
3	A'	2987	2928	9.05
4	A'	2284	2240	13.59
5	A'	1677	1644	22.14
6	A'	1492	1463	3.03
7	A'	1464	1435	2.35
8	A'	1375	1348	17.63
9	A'	1284	1259	2.83
10	A'	1103	1082	6.21
11	A'	967	948	77.11
12	A'	939	920	1.19
13	A'	843	826	206.19
14	A'	511	501	3.58
15	A'	369	361	6.69
16	A'	157	154	6.45
17	A"	3486	3418	0.38
18	A"	3069	3009	28.82
19	A"	3027	2967	3.40
20	A"	1384	1357	0.29
21	A"	1295	1270	0.47
22	A"	1152	1129	0.02
23	A"	964	945	0.82
24	A"	752	738	2.12
25	A"	379	371	0.00
26	A"	322	316	51.60
27	A"	99	97	1.59

Atom	x (Å)	y (Å)	z (Å)
H1	2.541	-0.042	0.818
H2	2.541	-0.042	-0.818
N3	2.234	-0.573	0.000
H4	0.481	-1.283	0.883
H5	0.481	-1.283	-0.883
C6	0.782	-0.702	0.000
H7	0.283	1.243	0.886
H8	0.283	1.243	-0.886
C9	0.000	0.651	0.000
N10	-2.603	0.246	0.000
C11	-1.452	0.459	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6367	1.0225	2.4057	2.9458	2.0492	2.5981	3.1063	2.7576	5.2165	4.1065
H2	1.6367		1.0225	2.9458	2.4057	2.0492	3.1063	2.5981	2.7576	5.2165	4.1065
N3	1.0225	1.0225		2.0875	2.0875	1.4581	2.8081	2.8081	2.5471	4.9060	3.8279
H4	2.4057	2.9458	2.0875		1.7660	1.0992	2.5334	3.0897	2.1798	3.5537	2.7481
H5	2.9458	2.4057	2.0875	1.7660		1.0992	3.0897	2.5334	2.1798	3.5537	2.7481
C6	2.0492	2.0492	1.4581	1.0992	1.0992		2.1939	2.1939	1.5623	3.5150	2.5174
H7	2.5981	3.1063	2.8081	2.5334	3.0897	2.1939		1.7713	1.1021	3.1797	2.0999
H8	3.1063	2.5981	2.8081	3.0897	2.5334	2.1939	1.7713		1.1021	3.1797	2.0999
C9	2.7576	2.7576	2.5471	2.1798	2.1798	1.5623	1.1021	1.1021		2.6347	1.4648
N10	5.2165	5.2165	4.9060	3.5537	3.5537	3.5150	3.1797	3.1797	2.6347		1.1708
C11	4.1065	4.1065	3.8279	2.7481	2.7481	2.5174	2.0999	2.0999	1.4648	1.1708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.799	H1	N3	C6	111.256
H2	N3	C6	111.256	N3	C6	H4	108.613
N3	C6	H5	108.613	N3	C6	C9	115.017
H4	C6	H5	106.613	H4	C6	C9	108.831
H5	C6	C9	108.831	C6	C9	H7	109.928
C6	C9	H8	109.928	C6	C9	C11	112.629
H7	C9	H8	107.193	H7	C9	C11	108.499
H8	C9	C11	108.499	C9	C11	N10	176.798

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

using model chemistry: B97D3/6-31G*

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	0.300
2	H	0.300
3	N	-0.684
4	H	0.176
5	H	0.176
6	C	-0.161
7	H	0.189
8	H	0.189
9	C	-0.371
10	N	-0.465
11	C	0.350

	x	y	z	Total
	3.634	1.604	0.000	3.972
CHELPG
AIM
ESP

	x	y	z
x	9.039	0.072	0.000
y	0.072	5.009	0.000
z	0.000	0.000	5.015

<r²>	153.506
(<r²>)^1/2	12.390

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

using model chemistry: B97D3/6-31G*

States and conformations

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