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	hartrees
Energy at 0K	-227.313474
Energy at 298.15K	-227.320414
Nuclear repulsion energy	152.818117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3316	1.99
2	A'	2990	2966	27.79
3	A'	2958	2934	8.60
4	A'	2260	2242	10.78
5	A'	1658	1645	19.20
6	A'	1483	1471	2.51
7	A'	1457	1445	2.00
8	A'	1362	1351	16.84
9	A'	1275	1265	3.87
10	A'	1082	1074	5.48
11	A'	945	938	71.92
12	A'	922	915	0.24
13	A'	829	822	200.94
14	A'	502	498	3.66
15	A'	362	359	6.52
16	A'	158	157	6.34
17	A"	3428	3401	1.17
18	A"	3034	3010	26.62
19	A"	2991	2966	3.63
20	A"	1369	1358	0.26
21	A"	1282	1272	0.47
22	A"	1142	1133	0.01
23	A"	956	948	0.74
24	A"	748	742	1.93
25	A"	378	375	0.03
26	A"	319	317	48.82
27	A"	102	102	1.72

Atom	x (Å)	y (Å)	z (Å)
H1	2.561	-0.062	0.822
H2	2.561	-0.062	-0.822
N3	2.247	-0.594	0.000
H4	0.483	-1.297	0.886
H5	0.483	-1.297	-0.886
C6	0.784	-0.713	0.000
H7	0.287	1.242	0.888
H8	0.287	1.242	-0.888
C9	0.000	0.649	0.000
N10	-2.619	0.279	0.000
C11	-1.461	0.471	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6446	1.0282	2.4184	2.9601	2.0638	2.6225	3.1301	2.7825	5.2563	4.1398
H2	1.6446		1.0282	2.9601	2.4184	2.0638	3.1301	2.6225	2.7825	5.2563	4.1398
N3	1.0282	1.0282		2.0959	2.0959	1.4684	2.8287	2.8287	2.5682	4.9441	3.8580
H4	2.4184	2.9601	2.0959		1.7714	1.1025	2.5466	3.1033	2.1919	3.5902	2.7724
H5	2.9601	2.4184	2.0959	1.7714		1.1025	3.1033	2.5466	2.1919	3.5902	2.7724
C6	2.0638	2.0638	1.4684	1.1025	1.1025		2.2044	2.2044	1.5719	3.5447	2.5379
H7	2.6225	3.1301	2.8287	2.5466	3.1033	2.2044		1.7755	1.1056	3.1877	2.1069
H8	3.1301	2.6225	2.8287	3.1033	2.5466	2.2044	1.7755		1.1056	3.1877	2.1069
C9	2.7825	2.7825	2.5682	2.1919	2.1919	1.5719	1.1056	1.1056		2.6450	1.4717
N10	5.2563	5.2563	4.9441	3.5902	3.5902	3.5447	3.1877	3.1877	2.6450		1.1739
C11	4.1398	4.1398	3.8580	2.7724	2.7724	2.5379	2.1069	2.1069	1.4717	1.1739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.208	H1	N3	C6	110.269
H2	N3	C6	110.269	N3	C6	H4	108.382
N3	C6	H5	108.382	N3	C6	C9	115.238
H4	C6	H5	106.901	H4	C6	C9	108.813
H5	C6	C9	108.813	C6	C9	H7	109.602
C6	C9	H8	109.602	C6	C9	C11	112.946
H7	C9	H8	106.825	H7	C9	C11	108.838
H8	C9	C11	108.838	C9	C11	N10	177.580

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

using model chemistry: BLYP/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	0.283
2	H	0.283
3	N	-0.646
4	H	0.154
5	H	0.154
6	C	-0.124
7	H	0.167
8	H	0.167
9	C	-0.326
10	N	-0.463
11	C	0.351

	x	y	z	Total
	3.614	1.520	0.000	3.920
CHELPG
AIM
ESP

<r²>	155.555
(<r²>)^1/2	12.472

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

using model chemistry: BLYP/6-31G*

States and conformations

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