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	hartrees
Energy at 0K	-227.423326
Energy at 298.15K	-227.430421
Nuclear repulsion energy	154.036068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3456	3353	0.34
2	A'	3049	2957	28.39
3	A'	3032	2941	4.49
4	A'	2357	2286	11.40
5	A'	1651	1601	18.12
6	A'	1471	1427	2.50
7	A'	1440	1397	2.87
8	A'	1381	1340	17.52
9	A'	1287	1248	4.59
10	A'	1120	1087	9.89
11	A'	1008	978	51.58
12	A'	958	929	8.84
13	A'	851	825	170.88
14	A'	522	506	2.24
15	A'	378	366	6.06
16	A'	164	159	5.92
17	A"	3533	3427	0.01
18	A"	3098	3005	23.74
19	A"	3069	2977	0.24
20	A"	1383	1341	0.33
21	A"	1296	1257	0.55
22	A"	1151	1116	0.00
23	A"	969	940	0.50
24	A"	763	740	2.00
25	A"	391	379	0.01
26	A"	327	317	40.20
27	A"	107	104	1.74

Atom	x (Å)	y (Å)	z (Å)
H1	2.540	-0.034	0.816
H2	2.540	-0.034	-0.816
N3	2.232	-0.567	0.000
H4	0.483	-1.290	0.883
H5	0.483	-1.290	-0.883
C6	0.783	-0.703	0.000
H7	0.275	1.235	0.887
H8	0.275	1.235	-0.887
C9	0.000	0.637	0.000
N10	-2.600	0.263	0.000
C11	-1.453	0.451	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6321	1.0226	2.4111	2.9487	2.0488	2.5964	3.1041	2.7507	5.2124	4.1040
H2	1.6321		1.0226	2.9487	2.4111	2.0488	3.1041	2.5964	2.7507	5.2124	4.1040
N3	1.0226	1.0226		2.0879	2.0879	1.4544	2.8037	2.8037	2.5360	4.9022	3.8227
H4	2.4111	2.9487	2.0879		1.7656	1.1022	2.5338	3.0904	2.1746	3.5631	2.7493
H5	2.9487	2.4111	2.0879	1.7656		1.1022	3.0904	2.5338	2.1746	3.5631	2.7493
C6	2.0488	2.0488	1.4544	1.1022	1.1022		2.1905	2.1905	1.5523	3.5184	2.5164
H7	2.5964	3.1041	2.8037	2.5338	3.0904	2.1905		1.7731	1.1040	3.1620	2.0949
H8	3.1041	2.5964	2.8037	3.0904	2.5338	2.1905	1.7731		1.1040	3.1620	2.0949
C9	2.7507	2.7507	2.5360	2.1746	2.1746	1.5523	1.1040	1.1040		2.6267	1.4650
N10	5.2124	5.2124	4.9022	3.5631	3.5631	3.5184	3.1620	3.1620	2.6267		1.1621
C11	4.1040	4.1040	3.8227	2.7493	2.7493	2.5164	2.0949	2.0949	1.4650	1.1621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	105.889	H1	N3	C6	110.399
H2	N3	C6	110.399	N3	C6	H4	108.723
N3	C6	H5	108.723	N3	C6	C9	114.974
H4	C6	H5	106.431	H4	C6	C9	108.827
H5	C6	C9	108.827	C6	C9	H7	109.957
C6	C9	H8	109.957	C6	C9	C11	112.986
H7	C9	H8	106.841	H7	C9	C11	108.448
H8	C9	C11	108.448	C9	C11	N10	178.030

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

using model chemistry: B3LYP/cc-pVDZ

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	0.076
2	H	0.076
3	N	-0.166
4	H	0.040
5	H	0.040
6	C	0.045
7	H	0.054
8	H	0.054
9	C	0.010
10	N	-0.103
11	C	-0.125

	x	y	z	Total
	3.627	1.400	0.000	3.888
CHELPG
AIM
ESP

	x	y	z
x	8.677	0.081	0.000
y	0.081	5.266	0.000
z	0.000	0.000	5.164

<r²>	153.209
(<r²>)^1/2	12.378

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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