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	hartrees
Energy at 0K	-211.315890
Energy at 298.15K	-211.323128
HF Energy	-211.315890
Nuclear repulsion energy	158.798928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3028	19.42
2	A'	3147	3022	31.72
3	A'	3062	2940	18.73
4	A'	3055	2934	3.32
5	A'	2357	2263	13.47
6	A'	1512	1451	13.53
7	A'	1502	1443	10.39
8	A'	1425	1368	4.28
9	A'	1346	1293	6.43
10	A'	1193	1146	3.39
11	A'	1125	1080	5.23
12	A'	937	900	1.03
13	A'	776	745	0.49
14	A'	554	531	1.29
15	A'	352	338	0.19
16	A'	285	274	0.88
17	A'	220	211	1.95
18	A"	3153	3027	11.58
19	A"	3144	3019	0.68
20	A"	3060	2938	19.16
21	A"	1490	1430	5.02
22	A"	1489	1429	0.26
23	A"	1403	1347	5.85
24	A"	1318	1266	0.29
25	A"	1135	1089	2.83
26	A"	974	935	0.18
27	A"	939	902	2.38
28	A"	572	550	0.15
29	A"	227	218	0.02
30	A"	187	179	4.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.400	-2.184	0.000
C2	0.027	-1.083	0.000
C3	-0.435	0.311	0.000
C4	0.027	1.030	1.277
C5	0.027	1.030	-1.277
H6	-1.533	0.268	0.000
H7	-0.369	2.050	1.286
H8	-0.323	0.514	2.174
H9	1.119	1.085	1.316
H10	-0.369	2.050	-1.286
H11	-0.323	0.514	-2.174
H12	1.119	1.085	-1.316

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1618	2.6307	3.4781	3.4781	3.1218	4.4912	3.5396	3.5967	4.4912	3.5396	3.5967
C2	1.1618		1.4689	2.4690	2.4690	2.0639	3.4102	2.7207	2.7618	3.4102	2.7207	2.7618
C3	2.6307	1.4689		1.5364	1.5364	1.0985	2.1641	2.1866	2.1791	2.1641	2.1866	2.1791
C4	3.4781	2.4690	1.5364		2.5530	2.1550	1.0943	1.0932	1.0941	2.7868	3.5067	2.8140
C5	3.4781	2.4690	1.5364	2.5530		2.1550	2.7868	3.5067	2.8140	1.0943	1.0932	1.0941
H6	3.1218	2.0639	1.0985	2.1550	2.1550		2.4868	2.5001	3.0715	2.4868	2.5001	3.0715
H7	4.4912	3.4102	2.1641	1.0943	2.7868	2.4868		1.7746	1.7742	2.5728	3.7864	3.1499
H8	3.5396	2.7207	2.1866	1.0932	3.5067	2.5001	1.7746		1.7729	3.7864	4.3485	3.8200
H9	3.5967	2.7618	2.1791	1.0941	2.8140	3.0715	1.7742	1.7729		3.1499	3.8200	2.6329
H10	4.4912	3.4102	2.1641	2.7868	1.0943	2.4868	2.5728	3.7864	3.1499		1.7746	1.7742
H11	3.5396	2.7207	2.1866	3.5067	1.0932	2.5001	3.7864	4.3485	3.8200	1.7746		1.7729
H12	3.5967	2.7618	2.1791	2.8140	1.0941	3.0715	3.1499	3.8200	2.6329	1.7742	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.650	C2	C3	C4	110.459
C2	C3	C5	110.459	C2	C3	H6	106.104
C3	C4	H7	109.553	C3	C4	H8	111.398
C3	C4	H9	110.747	C3	C5	H10	109.553
C3	C5	H11	111.398	C3	C5	H12	110.747
C4	C3	C5	112.373	C4	C3	H6	108.606
C5	C3	H6	108.606	H7	C4	H8	108.430
H7	C4	H9	108.331	H8	C4	H9	108.298
H10	C5	H11	108.430	H10	C5	H12	108.331
H11	C5	H12	108.298

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

using model chemistry: B3PW91/6-31+G**

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	N	-0.483
2	C	0.144
3	C	0.201
4	C	-0.564
5	C	-0.564
6	H	0.202
7	H	0.171
8	H	0.181
9	H	0.180
10	H	0.171
11	H	0.181
12	H	0.180

	x	y	z	Total
	-1.195	4.042	0.000	4.215
CHELPG
AIM
ESP

	x	y	z
x	6.285	-0.661	0.000
y	-0.661	9.102	0.000
z	0.000	0.000	6.958

<r²>	129.440
(<r²>)^1/2	11.377

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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