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	hartrees
Energy at 0K	-250.441112
Energy at 298.15K	-250.450305
Nuclear repulsion energy	226.529870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3036	24.17
2	A'	3050	3029	34.77
3	A'	3046	3025	3.69
4	A'	2977	2956	14.04
5	A'	2972	2952	15.20
6	A'	2257	2241	9.72
7	A'	1468	1458	12.64
8	A'	1448	1438	8.16
9	A'	1434	1424	0.67
10	A'	1377	1368	1.56
11	A'	1344	1335	7.89
12	A'	1228	1220	12.55
13	A'	1187	1179	5.75
14	A'	1013	1006	0.10
15	A'	911	905	0.99
16	A'	861	855	1.75
17	A'	679	674	0.54
18	A'	567	563	0.01
19	A'	361	359	0.53
20	A'	340	338	0.17
21	A'	254	252	0.12
22	A'	177	175	3.18
23	A"	3057	3036	24.64
24	A"	3055	3034	0.08
25	A"	3046	3025	3.10
26	A"	2972	2952	15.30
27	A"	1448	1438	8.31
28	A"	1434	1424	0.39
29	A"	1423	1413	0.00
30	A"	1345	1336	7.87
31	A"	1188	1180	5.84
32	A"	1016	1009	0.11
33	A"	936	929	0.00
34	A"	914	907	0.97
35	A"	567	563	0.01
36	A"	344	342	0.17
37	A"	259	258	0.08
38	A"	207	206	0.00
39	A"	177	176	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.000	0.000
C2	-1.193	0.000	0.000
C3	0.771	1.463	0.000
C4	0.771	-0.732	1.266
C5	0.771	-0.732	-1.266
N6	-2.357	0.001	0.000
H7	1.870	1.476	0.000
H8	1.870	-0.740	1.277
H9	1.870	-0.740	-1.277
H10	0.417	1.999	-0.890
H11	0.417	1.999	0.890
H12	0.419	-0.228	2.176
H13	0.415	-1.770	1.286
H14	0.415	-1.770	-1.286
H15	0.419	-0.228	-2.176

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4717	1.5434	1.5434	1.5434	2.6357	2.1711	2.1708	2.1708	2.1926	2.1926	2.1925	2.1924	2.1924	2.1925
C2	1.4717		2.4489	2.4492	2.4492	1.1640	3.4005	3.4006	3.4006	2.7164	2.7164	2.7177	2.7161	2.7161	2.7177
C3	1.5434	2.4489		2.5336	2.5336	3.4532	1.0992	2.7735	2.7735	1.0977	1.0977	2.7784	3.4974	3.4974	2.7784
C4	1.5434	2.4492	2.5336		2.5329	3.4535	2.7726	1.0992	2.7707	3.4975	2.7794	1.0977	1.0977	2.7788	3.4969
C5	1.5434	2.4492	2.5336	2.5329		3.4535	2.7726	2.7707	1.0992	2.7794	3.4975	3.4969	2.7788	1.0977	1.0977
N6	2.6357	1.1640	3.4532	3.4535	3.4535		4.4777	4.4778	4.4778	3.5329	3.5329	3.5346	3.5324	3.5324	3.5346
H7	2.1711	3.4005	1.0992	2.7726	2.7726	4.4777		2.5583	2.5583	1.7826	1.7826	3.1223	3.7829	3.7829	3.1223
H8	2.1708	3.4006	2.7735	1.0992	2.7707	4.4778	2.5583		2.5539	3.7832	3.1253	1.7826	1.7822	3.1220	3.7806
H9	2.1708	3.4006	2.7735	2.7707	1.0992	4.4778	2.5583	2.5539		3.1253	3.7832	3.7806	3.1220	1.7822	1.7826
H10	2.1926	2.7164	1.0977	3.4975	2.7794	3.5329	1.7826	3.7832	3.1253		1.7795	3.7897	4.3523	3.7900	2.5724
H11	2.1926	2.7164	1.0977	2.7794	3.4975	3.5329	1.7826	3.1253	3.7832	1.7795		2.5724	3.7900	4.3523	3.7897
H12	2.1925	2.7177	2.7784	1.0977	3.4969	3.5346	3.1223	1.7826	3.7806	3.7897	2.5724		1.7799	3.7902	4.3522
H13	2.1924	2.7161	3.4974	1.0977	2.7788	3.5324	3.7829	1.7822	3.1220	4.3523	3.7900	1.7799		2.5729	3.7902
H14	2.1924	2.7161	3.4974	2.7788	1.0977	3.5324	3.7829	3.1220	1.7822	3.7900	4.3523	3.7902	2.5729		1.7799
H15	2.1925	2.7177	2.7784	3.4969	1.0977	3.5346	3.1223	3.7806	1.7826	2.5724	3.7897	4.3522	3.7902	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.997	C1	C3	H7	109.329
C1	C3	H10	111.106	C1	C3	H11	111.106
C1	C4	H8	109.317	C1	C4	H12	111.110
C1	C4	H13	111.099	C1	C5	H9	109.317
C1	C5	H14	111.099	C1	C5	H15	111.110
C2	C1	C3	108.603	C2	C1	C4	108.622
C2	C1	C5	108.622	C3	C1	C4	110.327
C3	C1	C5	110.327	C4	C1	C5	110.285
H7	C3	H10	108.464	H7	C3	H11	108.464
H8	C4	H12	108.469	H8	C4	H13	108.434
H9	C5	H14	108.434	H9	C5	H15	108.469
H10	C3	H11	108.294	H12	C4	H13	108.334
H14	C5	H15	108.334

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.044
2	C	-0.101
3	C	-0.253
4	C	-0.253
5	C	-0.253
6	N	-0.075
7	H	0.090
8	H	0.090
9	H	0.090
10	H	0.103
11	H	0.103
12	H	0.103
13	H	0.103
14	H	0.103
15	H	0.103

	x	y	z	Total
	3.985	-0.001	0.000	3.985
CHELPG
AIM
ESP

	x	y	z
x	10.903	-0.001	0.000
y	-0.001	8.953	0.000
z	0.000	0.000	8.951

<r²>	169.200
(<r²>)^1/2	13.008

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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