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	hartrees
Energy at 0K	-226.180014
Energy at 298.15K	-226.186889
Nuclear repulsion energy	155.069327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3404	3.79
2	A'	2994	2971	16.11
3	A'	2973	2950	1.43
4	A'	2303	2285	22.67
5	A'	1572	1560	31.61
6	A'	1399	1388	5.85
7	A'	1361	1351	6.10
8	A'	1312	1302	19.37
9	A'	1214	1204	1.88
10	A'	1141	1132	26.90
11	A'	1014	1006	23.77
12	A'	966	959	3.19
13	A'	716	710	204.08
14	A'	515	511	5.31
15	A'	367	364	8.58
16	A'	152	151	6.18
17	A"	3522	3495	7.22
18	A"	3047	3024	7.75
19	A"	3018	2995	0.09
20	A"	1314	1304	0.04
21	A"	1231	1222	0.47
22	A"	1086	1078	0.05
23	A"	915	908	0.13
24	A"	722	717	3.23
25	A"	373	370	0.09
26	A"	283	280	36.81
27	A"	97	96	2.53

Atom	x (Å)	y (Å)	z (Å)
H1	2.552	-0.065	0.830
H2	2.552	-0.065	-0.830
N3	2.200	-0.552	0.000
H4	0.464	-1.275	0.885
H5	0.464	-1.275	-0.885
C6	0.772	-0.683	0.000
H7	0.282	1.243	0.891
H8	0.282	1.243	-0.891
C9	0.000	0.644	0.000
N10	-2.577	0.230	0.000
C11	-1.430	0.447	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6600	1.0249	2.4140	2.9605	2.0591	2.6200	3.1342	2.7754	5.2039	4.0998
H2	1.6600		1.0249	2.9605	2.4140	2.0591	3.1342	2.6200	2.7754	5.2039	4.0998
N3	1.0249	1.0249		2.0780	2.0780	1.4339	2.7734	2.7734	2.5038	4.8401	3.7649
H4	2.4140	2.9605	2.0780		1.7694	1.1081	2.5243	3.0864	2.1635	3.5062	2.7085
H5	2.9605	2.4140	2.0780	1.7694		1.1081	3.0864	2.5243	2.1635	3.5062	2.7085
C6	2.0591	2.0591	1.4339	1.1081	1.1081		2.1776	2.1776	1.5350	3.4708	2.4750
H7	2.6200	3.1342	2.7734	2.5243	3.0864	2.1776		1.7824	1.1101	3.1616	2.0882
H8	3.1342	2.6200	2.7734	3.0864	2.5243	2.1776	1.7824		1.1101	3.1616	2.0882
C9	2.7754	2.7754	2.5038	2.1635	2.1635	1.5350	1.1101	1.1101		2.6101	1.4439
N10	5.2039	5.2039	4.8401	3.5062	3.5062	3.4708	3.1616	3.1616	2.6101		1.1670
C11	4.0998	4.0998	3.7649	2.7085	2.7085	2.4750	2.0882	2.0882	1.4439	1.1670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.164	H1	N3	C6	112.682
H2	N3	C6	112.682	N3	C6	H4	108.989
N3	C6	H5	108.989	N3	C6	C9	114.940
H4	C6	H5	105.950	H4	C6	C9	108.798
H5	C6	C9	108.798	C6	C9	H7	109.782
C6	C9	H8	109.782	C6	C9	C11	112.330
H7	C9	H8	106.798	H7	C9	C11	108.994
H8	C9	C11	108.994	C9	C11	N10	177.118

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

using model chemistry: SVWN/aug-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	-0.030
2	H	-0.030
3	N	-0.037
4	H	-0.316
5	H	-0.316
6	C	0.646
7	H	-0.195
8	H	-0.195
9	C	0.788
10	N	-0.152
11	C	-0.163

	x	y	z	Total
	3.952	1.454	0.000	4.211
CHELPG
AIM
ESP

	x	y	z
x	10.971	-0.151	0.000
y	-0.151	7.160	0.000
z	0.000	0.000	6.489

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/aug-cc-pVDZ

States and conformations

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