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	hartrees
Energy at 0K	-227.356620
Energy at 298.15K	-227.363546
HF Energy	-227.356620
Nuclear repulsion energy	154.382872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3382	2.73
2	A'	3004	2958	26.32
3	A'	2982	2937	5.03
4	A'	2269	2234	16.53
5	A'	1635	1610	23.14
6	A'	1467	1444	3.12
7	A'	1434	1412	3.36
8	A'	1357	1336	16.31
9	A'	1267	1248	0.83
10	A'	1078	1061	15.87
11	A'	959	944	46.13
12	A'	932	918	0.70
13	A'	786	774	185.29
14	A'	512	504	2.64
15	A'	368	362	6.02
16	A'	157	154	6.58
17	A"	3518	3465	1.20
18	A"	3050	3003	21.76
19	A"	3017	2971	0.48
20	A"	1363	1342	0.05
21	A"	1279	1259	0.31
22	A"	1136	1119	0.02
23	A"	950	935	0.28
24	A"	745	733	1.64
25	A"	373	367	0.17
26	A"	287	282	36.82
27	A"	94	92	2.36

Atom	x (Å)	y (Å)	z (Å)
H1	2.554	-0.079	0.819
H2	2.554	-0.079	-0.819
N3	2.222	-0.579	0.000
H4	0.468	-1.278	0.879
H5	0.468	-1.278	-0.879
C6	0.772	-0.700	0.000
H7	0.281	1.239	0.882
H8	0.281	1.239	-0.882
C9	0.000	0.651	0.000
N10	-2.588	0.258	0.000
C11	-1.446	0.463	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6375	1.0156	2.4071	2.9448	2.0578	2.6284	3.1303	2.7798	5.2175	4.1190
H2	1.6375		1.0156	2.9448	2.4071	2.0578	3.1303	2.6284	2.7798	5.2175	4.1190
N3	1.0156	1.0156		2.0823	2.0823	1.4552	2.8022	2.8022	2.5398	4.8817	3.8131
H4	2.4071	2.9448	2.0823		1.7572	1.0944	2.5233	3.0771	2.1704	3.5306	2.7321
H5	2.9448	2.4071	2.0823	1.7572		1.0944	3.0771	2.5233	2.1704	3.5306	2.7321
C6	2.0578	2.0578	1.4552	1.0944	1.0944		2.1862	2.1862	1.5561	3.4931	2.5042
H7	2.6284	3.1303	2.8022	2.5233	3.0771	2.1862		1.7648	1.0968	3.1572	2.0886
H8	3.1303	2.6284	2.8022	3.0771	2.5233	2.1862	1.7648		1.0968	3.1572	2.0886
C9	2.7798	2.7798	2.5398	2.1704	2.1704	1.5561	1.0968	1.0968		2.6172	1.4582
N10	5.2175	5.2175	4.8817	3.5306	3.5306	3.4931	3.1572	3.1572	2.6172		1.1598
C11	4.1190	4.1190	3.8131	2.7321	2.7321	2.5042	2.0886	2.0886	1.4582	1.1598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.443	H1	N3	C6	111.537
H2	N3	C6	111.537	N3	C6	H4	108.692
N3	C6	H5	108.692	N3	C6	C9	114.966
H4	C6	H5	106.804	H4	C6	C9	108.693
H5	C6	C9	108.693	C6	C9	H7	109.778
C6	C9	H8	109.778	C6	C9	C11	112.321
H7	C9	H8	107.134	H7	C9	C11	108.843
H8	C9	C11	108.843	C9	C11	N10	177.217

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.031
2	H	0.031
3	N	-0.426
4	H	0.131
5	H	0.131
6	C	0.149
7	H	0.117
8	H	0.117
9	C	0.117
10	N	-0.575
11	C	0.178

	x	y	z	Total
	3.822	1.405	0.000	4.072
CHELPG
AIM
ESP

	x	y	z
x	10.866	-0.253	0.000
y	-0.253	7.085	0.000
z	0.000	0.000	6.420

<r²>	153.080
(<r²>)^1/2	12.373

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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