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	hartrees
Energy at 0K	-227.352592
Energy at 298.15K	-227.359449
Nuclear repulsion energy	152.828339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3370	2.93
2	A'	2986	2980	22.82
3	A'	2961	2955	6.19
4	A'	2234	2229	14.36
5	A'	1602	1599	21.86
6	A'	1437	1434	2.87
7	A'	1404	1401	3.31
8	A'	1327	1325	14.93
9	A'	1235	1232	0.96
10	A'	1060	1058	16.97
11	A'	946	944	40.57
12	A'	916	914	1.40
13	A'	763	761	182.54
14	A'	496	495	3.48
15	A'	362	361	5.91
16	A'	157	157	6.40
17	A"	3460	3453	0.74
18	A"	3033	3027	19.98
19	A"	2997	2991	1.13
20	A"	1336	1334	0.04
21	A"	1252	1250	0.31
22	A"	1112	1110	0.03
23	A"	935	933	0.18
24	A"	733	732	1.39
25	A"	359	358	0.13
26	A"	285	284	35.72
27	A"	96	96	2.48

Atom	x (Å)	y (Å)	z (Å)
H1	2.584	-0.082	0.826
H2	2.584	-0.082	-0.826
N3	2.244	-0.586	0.000
H4	0.481	-1.291	0.889
H5	0.481	-1.291	-0.889
C6	0.781	-0.708	0.000
H7	0.281	1.247	0.892
H8	0.281	1.247	-0.892
C9	0.000	0.654	0.000
N10	-2.617	0.268	0.000
C11	-1.461	0.467	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6522	1.0257	2.4270	2.9711	2.0802	2.6601	3.1658	2.8113	5.2788	4.1650
H2	1.6522		1.0257	2.9711	2.4270	2.0802	3.1658	2.6601	2.8113	5.2788	4.1650
N3	1.0257	1.0257		2.0968	2.0968	1.4686	2.8300	2.8300	2.5639	4.9362	3.8516
H4	2.4270	2.9711	2.0968		1.7776	1.1048	2.5461	3.1068	2.1918	3.5809	2.7659
H5	2.9711	2.4270	2.0968	1.7776		1.1048	3.1068	2.5461	2.1918	3.5809	2.7659
C6	2.0802	2.0802	1.4686	1.1048	1.1048		2.2055	2.2055	1.5691	3.5354	2.5303
H7	2.6601	3.1658	2.8300	2.5461	3.1068	2.2055		1.7831	1.1073	3.1867	2.1066
H8	3.1658	2.6601	2.8300	3.1068	2.5461	2.2055	1.7831		1.1073	3.1867	2.1066
C9	2.8113	2.8113	2.5639	2.1918	2.1918	1.5691	1.1073	1.1073		2.6456	1.4725
N10	5.2788	5.2788	4.9362	3.5809	3.5809	3.5354	3.1867	3.1867	2.6456		1.1737
C11	4.1650	4.1650	3.8516	2.7659	2.7659	2.5303	2.1066	2.1066	1.4725	1.1737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.296	H1	N3	C6	111.787
H2	N3	C6	111.787	N3	C6	H4	108.301
N3	C6	H5	108.301	N3	C6	C9	115.096
H4	C6	H5	107.121	H4	C6	C9	108.869
H5	C6	C9	108.869	C6	C9	H7	109.784
C6	C9	H8	109.784	C6	C9	C11	112.547
H7	C9	H8	107.255	H7	C9	C11	108.659
H8	C9	C11	108.659	C9	C11	N10	177.558

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

using model chemistry: BLYP/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	-0.104
2	H	-0.104
3	N	-0.007
4	H	-0.458
5	H	-0.458
6	C	1.045
7	H	-0.350
8	H	-0.350
9	C	1.151
10	N	-0.187
11	C	-0.180

	x	y	z	Total
	3.807	1.386	0.000	4.051
CHELPG
AIM
ESP

	x	y	z
x	11.208	-0.278	0.000
y	-0.278	7.259	0.000
z	0.000	0.000	6.548

<r²>	156.368
(<r²>)^1/2	12.505

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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