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	hartrees
Energy at 0K	-227.368864
Energy at 298.15K	-227.375916
Nuclear repulsion energy	154.744378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3396	1.55
2	A'	3095	2946	23.47
3	A'	3077	2928	2.49
4	A'	2383	2268	18.68
5	A'	1680	1599	37.70
6	A'	1502	1430	5.15
7	A'	1471	1400	4.56
8	A'	1402	1334	17.75
9	A'	1303	1240	0.34
10	A'	1139	1084	28.37
11	A'	1022	972	31.43
12	A'	967	921	3.79
13	A'	775	738	237.18
14	A'	528	502	3.16
15	A'	380	362	8.08
16	A'	164	156	7.23
17	A"	3668	3491	5.46
18	A"	3151	2999	16.86
19	A"	3122	2972	0.01
20	A"	1394	1327	0.01
21	A"	1310	1247	0.13
22	A"	1160	1104	0.01
23	A"	970	924	0.41
24	A"	761	725	2.08
25	A"	393	374	0.01
26	A"	307	292	50.38
27	A"	106	101	2.06

Atom	x (Å)	y (Å)	z (Å)
H1	2.564	-0.086	0.822
H2	2.564	-0.086	-0.822
N3	2.216	-0.563	0.000
H4	0.479	-1.275	0.876
H5	0.479	-1.275	-0.876
C6	0.777	-0.693	0.000
H7	0.269	1.237	0.881
H8	0.269	1.237	-0.881
C9	0.000	0.644	0.000
N10	-2.589	0.257	0.000
C11	-1.446	0.448	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6447	1.0124	2.4003	2.9399	2.0581	2.6495	3.1493	2.7897	5.2294	4.1277
H2	1.6447		1.0124	2.9399	2.4003	2.0581	3.1493	2.6495	2.7897	5.2294	4.1277
N3	1.0124	1.0124		2.0712	2.0712	1.4443	2.7941	2.7941	2.5234	4.8744	3.7986
H4	2.4003	2.9399	2.0712		1.7523	1.0933	2.5205	3.0726	2.1635	3.5396	2.7278
H5	2.9399	2.4003	2.0712	1.7523		1.0933	3.0726	2.5205	2.1635	3.5396	2.7278
C6	2.0581	2.0581	1.4443	1.0933	1.0933		2.1813	2.1813	1.5466	3.4978	2.4986
H7	2.6495	3.1493	2.7941	2.5205	3.0726	2.1813		1.7620	1.0953	3.1473	2.0830
H8	3.1493	2.6495	2.7941	3.0726	2.5205	2.1813	1.7620		1.0953	3.1473	2.0830
C9	2.7897	2.7897	2.5234	2.1635	2.1635	1.5466	1.0953	1.0953		2.6180	1.4591
N10	5.2294	5.2294	4.8744	3.5396	3.5396	3.4978	3.1473	3.1473	2.6180		1.1592
C11	4.1277	4.1277	3.7986	2.7278	2.7278	2.4986	2.0830	2.0830	1.4591	1.1592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.639	H1	N3	C6	112.619
H2	N3	C6	112.619	N3	C6	H4	108.620
N3	C6	H5	108.620	N3	C6	C9	115.023
H4	C6	H5	106.522	H4	C6	C9	108.863
H5	C6	C9	108.863	C6	C9	H7	110.141
C6	C9	H8	110.141	C6	C9	C11	112.428
H7	C9	H8	107.103	H7	C9	C11	108.430
H8	C9	C11	108.430	C9	C11	N10	178.262

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

using model chemistry: mPW1PW91/6-31+G**

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	0.304
2	H	0.304
3	N	-0.603
4	H	0.186
5	H	0.186
6	C	-0.326
7	H	0.208
8	H	0.208
9	C	-0.031
10	N	-0.470
11	C	0.034

	x	y	z	Total
	3.837	1.572	0.000	4.146
CHELPG
AIM
ESP

<r²>	152.761
(<r²>)^1/2	12.360

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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