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	hartrees
Energy at 0K	-227.184223
Energy at 298.15K	-227.191187
Nuclear repulsion energy	153.880712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3379	0.65
2	A'	2989	2962	25.69
3	A'	2966	2939	4.37
4	A'	2269	2248	14.08
5	A'	1618	1603	25.86
6	A'	1445	1432	4.55
7	A'	1411	1399	3.41
8	A'	1337	1324	15.48
9	A'	1247	1236	0.59
10	A'	1095	1085	10.59
11	A'	965	956	47.29
12	A'	941	932	4.46
13	A'	796	789	221.06
14	A'	511	506	4.11
15	A'	364	361	6.81
16	A'	157	155	5.88
17	A"	3492	3460	0.07
18	A"	3035	3008	21.00
19	A"	3002	2975	0.44
20	A"	1350	1338	0.34
21	A"	1262	1251	0.70
22	A"	1121	1111	0.03
23	A"	939	931	0.39
24	A"	738	731	2.27
25	A"	380	377	0.03
26	A"	316	313	42.62
27	A"	100	99	1.65

Atom	x (Å)	y (Å)	z (Å)
H1	2.551	-0.073	0.822
H2	2.551	-0.073	-0.822
N3	2.228	-0.589	0.000
H4	0.470	-1.290	0.882
H5	0.470	-1.290	-0.882
C6	0.777	-0.707	0.000
H7	0.285	1.238	0.886
H8	0.285	1.238	-0.886
C9	0.000	0.645	0.000
N10	-2.598	0.276	0.000
C11	-1.448	0.469	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6443	1.0231	2.4120	2.9528	2.0559	2.6185	3.1259	2.7750	5.2259	4.1183
H2	1.6443		1.0231	2.9528	2.4120	2.0559	3.1259	2.6185	2.7750	5.2259	4.1183
N3	1.0231	1.0231		2.0882	2.0882	1.4558	2.8098	2.8098	2.5467	4.9024	3.8245
H4	2.4120	2.9528	2.0882		1.7646	1.1012	2.5347	3.0907	2.1781	3.5554	2.7475
H5	2.9528	2.4120	2.0882	1.7646		1.1012	3.0907	2.5347	2.1781	3.5554	2.7475
C6	2.0559	2.0559	1.4558	1.1012	1.1012		2.1930	2.1930	1.5593	3.5148	2.5160
H7	2.6185	3.1259	2.8098	2.5347	3.0907	2.1930		1.7726	1.1038	3.1659	2.0929
H8	3.1259	2.6185	2.8098	3.0907	2.5347	2.1930	1.7726		1.1038	3.1659	2.0929
C9	2.7750	2.7750	2.5467	2.1781	2.1781	1.5593	1.1038	1.1038		2.6239	1.4584
N10	5.2259	5.2259	4.9024	3.5554	3.5554	3.5148	3.1659	3.1659	2.6239		1.1662
C11	4.1183	4.1183	3.8245	2.7475	2.7475	2.5160	2.0929	2.0929	1.4584	1.1662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.953	H1	N3	C6	110.859
H2	N3	C6	110.859	N3	C6	H4	108.713
N3	C6	H5	108.713	N3	C6	C9	115.220
H4	C6	H5	106.491	H4	C6	C9	108.679
H5	C6	C9	108.679	C6	C9	H7	109.687
C6	C9	H8	109.687	C6	C9	C11	112.932
H7	C9	H8	106.828	H7	C9	C11	108.757
H8	C9	C11	108.757	C9	C11	N10	177.426

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

using model chemistry: PBEPBE/6-311G**

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	0.194
2	H	0.194
3	N	-0.426
4	H	0.152
5	H	0.152
6	C	-0.154
7	H	0.158
8	H	0.158
9	C	-0.246
10	N	-0.233
11	C	0.050

	x	y	z	Total
	3.764	1.406	0.000	4.018
CHELPG
AIM
ESP

	x	y	z
x	9.537	-0.065	0.000
y	-0.065	5.693	0.000
z	0.000	0.000	5.430

<r²>	153.656
(<r²>)^1/2	12.396

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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