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	hartrees
Energy at 0K	-249.299489
Energy at 298.15K	-249.308657
Nuclear repulsion energy	228.541766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3032	10.79
2	A'	3071	3022	16.24
3	A'	3069	3020	2.89
4	A'	2981	2934	8.73
5	A'	2979	2932	8.55
6	A'	2313	2276	11.43
7	A'	1444	1421	14.42
8	A'	1420	1398	8.46
9	A'	1402	1380	1.52
10	A'	1350	1329	4.58
11	A'	1317	1296	15.77
12	A'	1243	1223	14.67
13	A'	1208	1189	3.51
14	A'	1006	990	0.07
15	A'	924	909	2.28
16	A'	886	872	3.34
17	A'	707	696	0.48
18	A'	566	557	0.09
19	A'	357	351	0.60
20	A'	337	332	0.17
21	A'	258	254	0.19
22	A'	174	172	3.45
23	A"	3082	3032	11.06
24	A"	3080	3031	0.20
25	A"	3069	3020	2.40
26	A"	2979	2932	8.53
27	A"	1421	1398	8.69
28	A"	1402	1379	1.08
29	A"	1389	1366	0.00
30	A"	1319	1298	15.76
31	A"	1209	1190	3.69
32	A"	1008	992	0.07
33	A"	927	912	2.28
34	A"	919	904	0.00
35	A"	567	558	0.08
36	A"	342	337	0.18
37	A"	266	262	0.13
38	A"	204	200	0.01
39	A"	175	173	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.000	0.000
C2	-1.179	0.000	0.000
C3	0.763	1.441	0.000
C4	0.763	-0.721	1.248
C5	0.763	-0.721	-1.248
N6	-2.341	0.000	0.000
H7	1.867	1.448	0.000
H8	1.867	-0.726	1.253
H9	1.867	-0.726	-1.253
H10	0.412	1.982	-0.893
H11	0.412	1.982	0.893
H12	0.414	-0.217	2.163
H13	0.411	-1.764	1.270
H14	0.411	-1.764	-1.270
H15	0.414	-0.217	-2.163

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4532	1.5215	1.5215	1.5215	2.6154	2.1523	2.1523	2.1523	2.1780	2.1780	2.1779	2.1778	2.1778	2.1779
C2	1.4532		2.4182	2.4184	2.4184	1.1622	3.3723	3.3724	3.3724	2.6935	2.6935	2.6945	2.6931	2.6931	2.6945
C3	1.5215	2.4182		2.4956	2.4956	3.4223	1.1035	2.7352	2.7352	1.1017	1.1017	2.7471	3.4653	3.4653	2.7471
C4	1.5215	2.4184	2.4956		2.4952	3.4225	2.7343	1.1035	2.7330	3.4654	2.7480	1.1016	1.1017	2.7476	3.4649
C5	1.5215	2.4184	2.4956	2.4952		3.4225	2.7343	2.7330	1.1035	2.7480	3.4654	3.4649	2.7476	1.1017	1.1016
N6	2.6154	1.1622	3.4223	3.4225	3.4225		4.4499	4.4501	4.4501	3.5076	3.5076	3.5089	3.5070	3.5070	3.5089
H7	2.1523	3.3723	1.1035	2.7343	2.7343	4.4499		2.5088	2.5088	1.7887	1.7887	3.0918	3.7481	3.7481	3.0918
H8	2.1523	3.3724	2.7352	1.1035	2.7330	4.4501	2.5088		2.5054	3.7486	3.0946	1.7886	1.7883	3.0919	3.7464
H9	2.1523	3.3724	2.7352	2.7330	1.1035	4.4501	2.5088	2.5054		3.0946	3.7486	3.7464	3.0919	1.7883	1.7886
H10	2.1780	2.6935	1.1017	3.4654	2.7480	3.5076	1.7887	3.7486	3.0946		1.7862	3.7644	4.3254	3.7648	2.5386
H11	2.1780	2.6935	1.1017	2.7480	3.4654	3.5076	1.7887	3.0946	3.7486	1.7862		2.5386	3.7648	4.3254	3.7644
H12	2.1779	2.6945	2.7471	1.1016	3.4649	3.5089	3.0918	1.7886	3.7464	3.7644	2.5386		1.7867	3.7649	4.3252
H13	2.1778	2.6931	3.4653	1.1017	2.7476	3.5070	3.7481	1.7883	3.0919	4.3254	3.7648	1.7867		2.5391	3.7649
H14	2.1778	2.6931	3.4653	2.7476	1.1017	3.5070	3.7481	3.0919	1.7883	3.7648	4.3254	3.7649	2.5391		1.7867
H15	2.1779	2.6945	2.7471	3.4649	1.1016	3.5089	3.0918	3.7464	1.7886	2.5386	3.7644	4.3252	3.7649	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.997	C1	C3	H7	109.113
C1	C3	H10	111.249	C1	C3	H11	111.249
C1	C4	H8	109.116	C1	C4	H12	111.246
C1	C4	H13	111.236	C1	C5	H9	109.116
C1	C5	H14	111.236	C1	C5	H15	111.246
C2	C1	C3	108.741	C2	C1	C4	108.754
C2	C1	C5	108.754	C3	C1	C4	110.193
C3	C1	C5	110.193	C4	C1	C5	110.163
H7	C3	H10	108.409	H7	C3	H11	108.409
H8	C4	H12	108.407	H8	C4	H13	108.378
H9	C5	H14	108.378	H9	C5	H15	108.407
H10	C3	H11	108.326	H12	C4	H13	108.372
H14	C5	H15	108.372

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

using model chemistry: LSDA/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	0.097
2	C	0.252
3	C	-0.495
4	C	-0.495
5	C	-0.495
6	N	-0.316
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.166
11	H	0.166
12	H	0.166
13	H	0.166
14	H	0.166
15	H	0.166

	x	y	z	Total
	3.937	-0.001	0.000	3.937
CHELPG
AIM
ESP

	x	y	z
x	10.029	-0.001	0.000
y	-0.001	7.978	0.000
z	0.000	0.000	7.977

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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