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	hartrees
Energy at 0K	-227.155715
Energy at 298.15K	-227.162809
Nuclear repulsion energy	154.772643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3347	0.01
2	A'	3096	2944	24.93
3	A'	3071	2921	4.04
4	A'	2395	2277	14.12
5	A'	1708	1624	27.84
6	A'	1519	1445	4.64
7	A'	1490	1417	3.47
8	A'	1411	1342	15.93
9	A'	1314	1250	1.27
10	A'	1150	1094	11.56
11	A'	1031	980	53.16
12	A'	976	929	7.27
13	A'	847	806	224.72
14	A'	532	506	2.44
15	A'	380	361	7.82
16	A'	163	155	7.09
17	A"	3612	3435	0.47
18	A"	3149	2994	20.39
19	A"	3114	2962	0.66
20	A"	1410	1341	0.24
21	A"	1322	1257	0.43
22	A"	1174	1117	0.07
23	A"	981	933	0.87
24	A"	766	728	2.62
25	A"	399	379	0.02
26	A"	323	307	54.64
27	A"	107	102	1.84

Atom	x (Å)	y (Å)	z (Å)
H1	2.536	-0.047	0.817
H2	2.536	-0.047	-0.817
N3	2.218	-0.560	0.000
H4	0.482	-1.279	0.877
H5	0.482	-1.279	-0.877
C6	0.779	-0.695	0.000
H7	0.274	1.233	0.882
H8	0.274	1.233	-0.882
C9	0.000	0.640	0.000
N10	-2.588	0.251	0.000
C11	-1.445	0.446	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6346	1.0160	2.3960	2.9341	2.0432	2.5994	3.1047	2.7515	5.1976	4.0940
H2	1.6346		1.0160	2.9341	2.3960	2.0432	3.1047	2.5994	2.7515	5.1976	4.0940
N3	1.0160	1.0160		2.0740	2.0740	1.4457	2.7878	2.7878	2.5223	4.8748	3.7993
H4	2.3960	2.9341	2.0740		1.7548	1.0951	2.5212	3.0742	2.1649	3.5415	2.7316
H5	2.9341	2.3960	2.0740	1.7548		1.0951	3.0742	2.5212	2.1649	3.5415	2.7316
C6	2.0432	2.0432	1.4457	1.0951	1.0951		2.1795	2.1795	1.5458	3.4979	2.4999
H7	2.5994	3.1047	2.7878	2.5212	3.0742	2.1795		1.7634	1.0975	3.1522	2.0869
H8	3.1047	2.5994	2.7878	3.0742	2.5212	2.1795	1.7634		1.0975	3.1522	2.0869
C9	2.7515	2.7515	2.5223	2.1649	2.1649	1.5458	1.0975	1.0975		2.6173	1.4583
N10	5.1976	5.1976	4.8748	3.5415	3.5415	3.4979	3.1522	3.1522	2.6173		1.1594
C11	4.0940	4.0940	3.7993	2.7316	2.7316	2.4999	2.0869	2.0869	1.4583	1.1594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.110	H1	N3	C6	110.998
H2	N3	C6	110.998	N3	C6	H4	108.643
N3	C6	H5	108.643	N3	C6	C9	114.905
H4	C6	H5	106.481	H4	C6	C9	108.922
H5	C6	C9	108.922	C6	C9	H7	109.919
C6	C9	H8	109.919	C6	C9	C11	112.609
H7	C9	H8	106.911	H7	C9	C11	108.653
H8	C9	C11	108.653	C9	C11	N10	178.009

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

using model chemistry: HSEh1PBE/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	0.321
2	H	0.321
3	N	-0.731
4	H	0.198
5	H	0.198
6	C	-0.201
7	H	0.215
8	H	0.215
9	C	-0.417
10	N	-0.473
11	C	0.355

	x	y	z	Total
	3.652	1.638	0.000	4.003
CHELPG
AIM
ESP

	x	y	z
x	8.477	0.131	0.000
y	0.131	4.850	0.000
z	0.000	0.000	4.910

<r²>	151.908
(<r²>)^1/2	12.325

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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