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	hartrees
Energy at 0K	-250.619964
Energy at 298.15K	-250.629312
Nuclear repulsion energy	227.220479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3022	22.27
2	A'	3137	3016	35.49
3	A'	3133	3012	3.46
4	A'	3053	2935	12.32
5	A'	3048	2931	15.44
6	A'	2357	2266	10.27
7	A'	1512	1454	10.83
8	A'	1493	1435	6.86
9	A'	1477	1420	0.65
10	A'	1423	1368	1.53
11	A'	1389	1335	5.80
12	A'	1270	1221	16.17
13	A'	1232	1184	5.30
14	A'	1047	1006	0.04
15	A'	942	906	1.24
16	A'	889	855	0.96
17	A'	697	670	1.06
18	A'	585	563	0.06
19	A'	370	356	0.62
20	A'	350	337	0.25
21	A'	264	254	0.17
22	A'	186	179	3.91
23	A"	3144	3022	22.80
24	A"	3140	3019	0.03
25	A"	3133	3012	2.92
26	A"	3049	2931	15.47
27	A"	1493	1435	6.96
28	A"	1477	1420	0.47
29	A"	1466	1410	0.00
30	A"	1390	1336	5.78
31	A"	1232	1185	5.36
32	A"	1048	1008	0.04
33	A"	963	926	0.00
34	A"	944	907	1.24
35	A"	585	563	0.06
36	A"	353	340	0.26
37	A"	268	258	0.13
38	A"	208	200	0.00
39	A"	187	180	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.279	0.000
C2	-0.000	-1.192	0.000
C3	-1.459	0.769	0.000
C4	0.730	0.769	1.263
C5	0.730	0.769	-1.263
N6	-0.001	-2.349	0.000
H7	-1.475	1.864	0.000
H8	0.740	1.863	1.276
H9	0.740	1.863	-1.276
H10	-1.994	0.416	-0.886
H11	-1.994	0.416	0.886
H12	0.229	0.417	2.169
H13	1.764	0.415	1.284
H14	1.764	0.415	-1.284
H15	0.229	0.417	-2.169

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4709	1.5390	1.5390	1.5390	2.6276	2.1653	2.1651	2.1651	2.1860	2.1860	2.1859	2.1859	2.1859	2.1859
C2	1.4709		2.4441	2.4443	2.4443	1.1567	3.3932	3.3932	3.3932	2.7101	2.7101	2.7111	2.7098	2.7098	2.7111
C3	1.5390	2.4441		2.5269	2.5269	3.4421	1.0947	2.7677	2.7677	1.0934	1.0934	2.7712	3.4871	3.4871	2.7712
C4	1.5390	2.4443	2.5269		2.5264	3.4423	2.7670	1.0947	2.7655	3.4871	2.7720	1.0934	1.0934	2.7717	3.4868
C5	1.5390	2.4443	2.5269	2.5264		3.4423	2.7670	2.7655	1.0947	2.7720	3.4871	3.4868	2.7717	1.0934	1.0934
N6	2.6276	1.1567	3.4421	3.4423	3.4423		4.4632	4.4632	4.4632	3.5216	3.5216	3.5230	3.5212	3.5212	3.5230
H7	2.1653	3.3932	1.0947	2.7670	2.7670	4.4632		2.5563	2.5563	1.7746	1.7746	3.1150	3.7736	3.7736	3.1150
H8	2.1651	3.3932	2.7677	1.0947	2.7655	4.4632	2.5563		2.5528	3.7738	3.1174	1.7746	1.7743	3.1149	3.7717
H9	2.1651	3.3932	2.7677	2.7655	1.0947	4.4632	2.5563	2.5528		3.1174	3.7738	3.7717	3.1149	1.7743	1.7746
H10	2.1860	2.7101	1.0934	3.4871	2.7720	3.5216	1.7746	3.7738	3.1174		1.7718	3.7784	4.3390	3.7787	2.5668
H11	2.1860	2.7101	1.0934	2.7720	3.4871	3.5216	1.7746	3.1174	3.7738	1.7718		2.5668	3.7787	4.3390	3.7784
H12	2.1859	2.7111	2.7712	1.0934	3.4868	3.5230	3.1150	1.7746	3.7717	3.7784	2.5668		1.7721	3.7790	4.3390
H13	2.1859	2.7098	3.4871	1.0934	2.7717	3.5212	3.7736	1.7743	3.1149	4.3390	3.7787	1.7721		2.5675	3.7790
H14	2.1859	2.7098	3.4871	2.7717	1.0934	3.5212	3.7736	3.1149	1.7743	3.7787	4.3390	3.7790	2.5675		1.7721
H15	2.1859	2.7111	2.7712	3.4868	1.0934	3.5230	3.1150	3.7717	1.7746	2.5668	3.7784	4.3390	3.7790	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.997	C1	C3	H7	109.438
C1	C3	H10	111.152	C1	C3	H11	111.152
C1	C4	H8	109.428	C1	C4	H12	111.154
C1	C4	H13	111.147	C1	C5	H9	109.428
C1	C5	H14	111.147	C1	C5	H15	111.154
C2	C1	C3	108.565	C2	C1	C4	108.578
C2	C1	C5	108.578	C3	C1	C4	110.364
C3	C1	C5	110.364	C4	C1	C5	110.333
H7	C3	H10	108.390	H7	C3	H11	108.390
H8	C4	H12	108.394	H8	C4	H13	108.368
H9	C5	H14	108.368	H9	C5	H15	108.394
H10	C3	H11	108.235	H12	C4	H13	108.264
H14	C5	H15	108.264

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: B3PW91/6-31G(2df,p)

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	C	0.016
2	C	0.312
3	C	-0.451
4	C	-0.451
5	C	-0.451
6	N	-0.368
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.159
11	H	0.159
12	H	0.159
13	H	0.159
14	H	0.159
15	H	0.159

	x	y	z	Total
	0.001	3.987	0.000	3.987
CHELPG
AIM
ESP

	x	y	z
x	7.784	0.001	0.000
y	0.001	9.775	0.000
z	0.000	0.000	7.783

<r²>	167.738
(<r²>)^1/2	12.951

All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)