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	hartrees
Energy at 0K	-250.370207
Energy at 298.15K	-250.379366
Nuclear repulsion energy	225.978644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3042	21.16
2	A'	3066	3035	32.06
3	A'	3062	3031	3.68
4	A'	2983	2953	12.65
5	A'	2979	2949	14.48
6	A'	2265	2242	8.09
7	A'	1468	1453	10.00
8	A'	1448	1433	6.33
9	A'	1433	1418	0.66
10	A'	1376	1362	0.94
11	A'	1341	1328	4.93
12	A'	1229	1216	14.19
13	A'	1190	1177	5.77
14	A'	1013	1003	0.05
15	A'	913	904	1.11
16	A'	865	856	1.61
17	A'	682	675	0.64
18	A'	565	559	0.01
19	A'	360	356	0.56
20	A'	340	336	0.19
21	A'	254	251	0.16
22	A'	179	177	3.36
23	A"	3074	3042	21.63
24	A"	3071	3040	0.03
25	A"	3062	3031	3.18
26	A"	2979	2949	14.54
27	A"	1448	1433	6.43
28	A"	1433	1418	0.46
29	A"	1421	1406	0.00
30	A"	1343	1329	4.92
31	A"	1190	1178	5.84
32	A"	1015	1005	0.05
33	A"	933	923	0.00
34	A"	916	906	1.10
35	A"	565	559	0.01
36	A"	344	340	0.20
37	A"	259	256	0.11
38	A"	201	199	0.00
39	A"	179	178	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.000	0.000
C2	-1.195	0.000	0.000
C3	0.773	1.466	0.000
C4	0.773	-0.733	1.269
C5	0.773	-0.733	-1.269
N6	-2.364	0.000	0.000
H7	1.875	1.480	0.000
H8	1.875	-0.742	1.280
H9	1.875	-0.742	-1.280
H10	0.418	2.004	-0.892
H11	0.418	2.004	0.892
H12	0.420	-0.228	2.181
H13	0.416	-1.774	1.289
H14	0.416	-1.774	-1.289
H15	0.420	-0.228	-2.181

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4741	1.5464	1.5463	1.5463	2.6435	2.1765	2.1763	2.1763	2.1978	2.1978	2.1978	2.1977	2.1977	2.1978
C2	1.4741		2.4534	2.4535	2.4535	1.1694	3.4081	3.4081	3.4081	2.7224	2.7224	2.7236	2.7218	2.7218	2.7236
C3	1.5464	2.4534		2.5384	2.5384	3.4624	1.1024	2.7798	2.7798	1.1008	1.1008	2.7843	3.5051	3.5051	2.7843
C4	1.5463	2.4535	2.5384		2.5378	3.4626	2.7789	1.1023	2.7771	3.5052	2.7854	1.1008	1.1008	2.7850	3.5047
C5	1.5463	2.4535	2.5384	2.5378		3.4626	2.7789	2.7771	1.1023	2.7854	3.5052	3.5047	2.7850	1.1008	1.1008
N6	2.6435	1.1694	3.4624	3.4626	3.4626		4.4902	4.4903	4.4903	3.5426	3.5426	3.5443	3.5418	3.5418	3.5443
H7	2.1765	3.4081	1.1024	2.7789	2.7789	4.4902		2.5645	2.5645	1.7872	1.7872	3.1297	3.7922	3.7922	3.1297
H8	2.1763	3.4081	2.7798	1.1023	2.7771	4.4903	2.5645		2.5602	3.7925	3.1329	1.7872	1.7869	3.1297	3.7899
H9	2.1763	3.4081	2.7798	2.7771	1.1023	4.4903	2.5645	2.5602		3.1329	3.7925	3.7899	3.1297	1.7869	1.7872
H10	2.1978	2.7224	1.1008	3.5052	2.7854	3.5426	1.7872	3.7925	3.1329		1.7843	3.7987	4.3628	3.7990	2.5779
H11	2.1978	2.7224	1.1008	2.7854	3.5052	3.5426	1.7872	3.1329	3.7925	1.7843		2.5779	3.7990	4.3628	3.7987
H12	2.1978	2.7236	2.7843	1.1008	3.5047	3.5443	3.1297	1.7872	3.7899	3.7987	2.5779		1.7847	3.7994	4.3627
H13	2.1977	2.7218	3.5051	1.1008	2.7850	3.5418	3.7922	1.7869	3.1297	4.3628	3.7990	1.7847		2.5789	3.7994
H14	2.1977	2.7218	3.5051	2.7850	1.1008	3.5418	3.7922	3.1297	1.7869	3.7990	4.3628	3.7994	2.5789		1.7847
H15	2.1978	2.7236	2.7843	3.5047	1.1008	3.5443	3.1297	3.7899	1.7872	2.5779	3.7987	4.3627	3.7994	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.996	C1	C3	H7	109.371
C1	C3	H10	111.132	C1	C3	H11	111.132
C1	C4	H8	109.362	C1	C4	H12	111.133
C1	C4	H13	111.124	C1	C5	H9	109.362
C1	C5	H14	111.124	C1	C5	H15	111.133
C2	C1	C3	108.609	C2	C1	C4	108.622
C2	C1	C5	108.622	C3	C1	C4	110.324
C3	C1	C5	110.324	C4	C1	C5	110.286
H7	C3	H10	108.425	H7	C3	H11	108.425
H8	C4	H12	108.429	H8	C4	H13	108.398
H9	C5	H14	108.398	H9	C5	H15	108.429
H10	C3	H11	108.276	H12	C4	H13	108.314
H14	C5	H15	108.314

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

using model chemistry: PBEPBE/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	0.063
2	C	0.322
3	C	-0.424
4	C	-0.424
5	C	-0.424
6	N	-0.379
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.145
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145
15	H	0.145

	x	y	z	Total
	3.895	-0.001	0.000	3.895
CHELPG
AIM
ESP

	x	y	z
x	10.104	-0.001	0.000
y	-0.001	8.005	0.000
z	0.000	0.000	8.003

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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