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	hartrees
Energy at 0K	-226.018060
Energy at 298.15K	-226.025381
Nuclear repulsion energy	155.349562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3395	2.82
2	A'	3210	2923	36.44
3	A'	3201	2915	1.28
4	A'	2579	2349	20.28
5	A'	1783	1624	31.00
6	A'	1606	1462	3.04
7	A'	1574	1434	4.43
8	A'	1516	1381	13.82
9	A'	1399	1274	5.01
10	A'	1185	1079	24.15
11	A'	1103	1004	36.52
12	A'	996	907	15.79
13	A'	873	795	173.81
14	A'	570	519	0.57
15	A'	407	371	8.23
16	A'	182	166	9.45
17	A"	3815	3474	4.46
18	A"	3263	2972	31.62
19	A"	3239	2949	0.97
20	A"	1489	1356	0.00
21	A"	1404	1279	0.09
22	A"	1246	1135	0.01
23	A"	1040	947	0.50
24	A"	811	739	1.18
25	A"	426	388	0.83
26	A"	304	277	43.46
27	A"	115	105	2.90

Atom	x (Å)	y (Å)	z (Å)
H1	2.549	-0.046	0.811
H2	2.549	-0.046	-0.811
N3	2.219	-0.534	0.000
H4	0.494	-1.269	0.875
H5	0.494	-1.269	-0.875
C6	0.780	-0.688	0.000
H7	0.252	1.231	0.880
H8	0.252	1.231	-0.880
C9	0.000	0.640	0.000
N10	-2.579	0.235	0.000
C11	-1.458	0.423	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6225	1.0023	2.3925	2.9261	2.0486	2.6287	3.1249	2.7612	5.1995	4.1151
H2	1.6225		1.0023	2.9261	2.3925	2.0486	3.1249	2.6287	2.7612	5.1995	4.1151
N3	1.0023	1.0023		2.0697	2.0697	1.4470	2.7854	2.7854	2.5105	4.8599	3.7999
H4	2.3925	2.9261	2.0697		1.7490	1.0887	2.5123	3.0642	2.1575	3.5317	2.7276
H5	2.9261	2.3925	2.0697	1.7490		1.0887	3.0642	2.5123	2.1575	3.5317	2.7276
C6	2.0486	2.0486	1.4470	1.0887	1.0887		2.1762	2.1762	1.5403	3.4844	2.4992
H7	2.6287	3.1249	2.7854	2.5123	3.0642	2.1762		1.7597	1.0895	3.1280	2.0862
H8	3.1249	2.6287	2.7854	3.0642	2.5123	2.1762	1.7597		1.0895	3.1280	2.0862
C9	2.7612	2.7612	2.5105	2.1575	2.1575	1.5403	1.0895	1.0895		2.6111	1.4743
N10	5.1995	5.1995	4.8599	3.5317	3.5317	3.4844	3.1280	3.1280	2.6111		1.1369
C11	4.1151	4.1151	3.7999	2.7276	2.7276	2.4992	2.0862	2.0862	1.4743	1.1369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.071	H1	N3	C6	112.252
H2	N3	C6	112.252	N3	C6	H4	108.592
N3	C6	H5	108.592	N3	C6	C9	114.330
H4	C6	H5	106.881	H4	C6	C9	109.094
H5	C6	C9	109.094	C6	C9	H7	110.515
C6	C9	H8	110.515	C6	C9	C11	111.981
H7	C9	H8	107.719	H7	C9	C11	107.980
H8	C9	C11	107.980	C9	C11	N10	178.939

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

using model chemistry: HF/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	-0.012
2	H	-0.012
3	N	-0.366
4	H	-0.144
5	H	-0.144
6	C	0.692
7	H	0.005
8	H	0.005
9	C	0.490
10	N	-0.313
11	C	-0.200

	x	y	z	Total
	3.912	1.579	0.000	4.219
CHELPG
AIM
ESP

<r²>	152.227
(<r²>)^1/2	12.338

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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