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	hartrees
Energy at 0K	-211.011705
Energy at 298.15K	-211.019032
HF Energy	-210.067641
Nuclear repulsion energy	160.014264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3023	12.72
2	A'	3177	3016	24.67
3	A'	3108	2951	3.88
4	A'	3097	2940	10.71
5	A'	2218	2106	0.03
6	A'	1537	1459	10.91
7	A'	1529	1451	8.17
8	A'	1433	1360	4.29
9	A'	1370	1301	4.40
10	A'	1212	1150	1.98
11	A'	1140	1082	3.71
12	A'	960	911	0.92
13	A'	792	752	0.32
14	A'	548	520	0.72
15	A'	356	338	0.19
16	A'	295	281	0.43
17	A'	225	214	2.35
18	A"	3183	3022	9.47
19	A"	3174	3013	0.30
20	A"	3097	2941	12.06
21	A"	1515	1438	3.75
22	A"	1514	1437	0.27
23	A"	1412	1341	4.78
24	A"	1342	1274	0.19
25	A"	1159	1100	2.18
26	A"	993	943	0.30
27	A"	949	901	1.77
28	A"	568	540	0.02
29	A"	239	227	0.00
30	A"	186	177	4.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.150	-2.202	0.000
C2	-0.110	-1.064	0.000
C3	-0.408	0.361	0.000
C4	0.150	1.010	1.260
C5	0.150	1.010	-1.260
H6	-1.491	0.458	0.000
H7	-0.101	2.066	1.268
H8	-0.253	0.548	2.154
H9	1.230	0.912	1.281
H10	-0.101	2.066	-1.268
H11	-0.253	0.548	-2.154
H12	1.230	0.912	-1.281

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1671	2.6229	3.4505	3.4505	3.1256	4.4594	3.5167	3.5360	4.4594	3.5167	3.5360
C2	1.1671		1.4559	2.4407	2.4407	2.0557	3.3771	2.6945	2.7091	3.3771	2.6945	2.7091
C3	2.6229	1.4559		1.5232	1.5232	1.0872	2.1469	2.1676	2.1514	2.1469	2.1676	2.1514
C4	3.4505	2.4407	1.5232		2.5196	2.1410	1.0851	1.0841	1.0854	2.7507	3.4683	2.7625
C5	3.4505	2.4407	1.5232	2.5196		2.1410	2.7507	3.4683	2.7625	1.0851	1.0841	1.0854
H6	3.1256	2.0557	1.0872	2.1410	2.1410		2.4749	2.4858	3.0417	2.4749	2.4858	3.0417
H7	4.4594	3.3771	2.1469	1.0851	2.7507	2.4749		1.7639	1.7620	2.5356	3.7463	3.0982
H8	3.5167	2.6945	2.1676	1.0841	3.4683	2.4858	1.7639		1.7597	3.7463	4.3079	3.7590
H9	3.5360	2.7091	2.1514	1.0854	2.7625	3.0417	1.7620	1.7597		3.0982	3.7590	2.5612
H10	4.4594	3.3771	2.1469	2.7507	1.0851	2.4749	2.5356	3.7463	3.0982		1.7639	1.7620
H11	3.5167	2.6945	2.1676	3.4683	1.0841	2.4858	3.7463	4.3079	3.7590	1.7639		1.7597
H12	3.5360	2.7091	2.1514	2.7625	1.0854	3.0417	3.0982	3.7590	2.5612	1.7620	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.003	C2	C3	C4	110.005
C2	C3	C5	110.005	C2	C3	H6	106.977
C3	C4	H7	109.654	C3	C4	H8	111.370
C3	C4	H9	109.992	C3	C5	H10	109.654
C3	C5	H11	111.370	C3	C5	H12	109.992
C4	C3	C5	111.602	C4	C3	H6	109.065
C5	C3	H6	109.065	H7	C4	H8	108.815
H7	C4	H9	108.541	H8	C4	H9	108.408
H10	C5	H11	108.815	H10	C5	H12	108.541
H11	C5	H12	108.408

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)