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	hartrees
Energy at 0K	-208.714212
Energy at 298.15K	-208.721149
HF Energy	-208.714212
Nuclear repulsion energy	156.219295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3114	0.10
2	A'	3515	3111	0.10
3	A'	3369	2982	0.17
4	A'	3340	2956	0.36
5	A'	2405	2128	9.67
6	A'	1685	1491	5.03
7	A'	1679	1486	7.70
8	A'	1577	1395	0.80
9	A'	1452	1285	11.30
10	A'	1289	1140	4.78
11	A'	1210	1071	8.54
12	A'	1000	885	1.18
13	A'	811	718	0.63
14	A'	560	495	1.84
15	A'	360	319	0.15
16	A'	276	244	0.75
17	A'	213	188	0.82
18	A"	3517	3112	0.00
19	A"	3513	3109	0.05
20	A"	3340	2956	0.35
21	A"	1676	1483	2.30
22	A"	1673	1480	0.41
23	A"	1559	1379	0.65
24	A"	1443	1277	0.91
25	A"	1231	1090	1.82
26	A"	1058	936	0.59
27	A"	1021	904	2.95
28	A"	572	506	0.00
29	A"	217	192	0.04
30	A"	190	168	2.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.151	-2.267	0.000
C2	-0.102	-1.100	0.000
C3	-0.409	0.371	0.000
C4	0.151	1.042	1.291
C5	0.151	1.042	-1.291
H6	-1.514	0.472	0.000
H7	-0.116	2.109	1.294
H8	-0.273	0.569	2.188
H9	1.246	0.953	1.328
H10	-0.116	2.109	-1.294
H11	-0.273	0.569	-2.188
H12	1.246	0.953	-1.328

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1945	2.6974	3.5525	3.5525	3.2056	4.5712	3.6070	3.6512	4.5712	3.6070	3.6512
C2	1.1945		1.5029	2.5139	2.5139	2.1129	3.4597	2.7569	2.7916	3.4597	2.7569	2.7916
C3	2.6974	1.5029		1.5592	1.5592	1.1088	2.1861	2.2010	2.2004	2.1861	2.2010	2.2004
C4	3.5525	2.5139	1.5592		2.5823	2.1824	1.0995	1.0992	1.0991	2.8092	3.5367	2.8402
C5	3.5525	2.5139	1.5592	2.5823		2.1824	2.8092	3.5367	2.8402	1.0995	1.0992	1.0991
H6	3.2056	2.1129	1.1088	2.1824	2.1824		2.5110	2.5170	3.0999	2.5110	2.5170	3.0999
H7	4.5712	3.4597	2.1861	1.0995	2.8092	2.5110		1.7875	1.7869	2.5880	3.8105	3.1729
H8	3.6070	2.7569	2.2010	1.0992	3.5367	2.5170	1.7875		1.7872	3.8105	4.3758	3.8493
H9	3.6512	2.7916	2.2004	1.0991	2.8402	3.0999	1.7869	1.7872		3.1729	3.8493	2.6562
H10	4.5712	3.4597	2.1861	2.8092	1.0995	2.5110	2.5880	3.8105	3.1729		1.7875	1.7869
H11	3.6070	2.7569	2.2010	3.5367	1.0992	2.5170	3.8105	4.3758	3.8493	1.7875		1.7872
H12	3.6512	2.7916	2.2004	2.8402	1.0991	3.0999	3.1729	3.8493	2.6562	1.7869	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.590	C2	C3	C4	110.345
C2	C3	C5	110.345	C2	C3	H6	107.031
C3	C4	H7	109.404	C3	C4	H8	110.579
C3	C4	H9	110.535	C3	C5	H10	109.404
C3	C5	H11	110.579	C3	C5	H12	110.535
C4	C3	C5	111.798	C4	C3	H6	108.586
C5	C3	H6	108.586	H7	C4	H8	108.778
H7	C4	H9	108.727	H8	C4	H9	108.774
H10	C5	H11	108.778	H10	C5	H12	108.727
H11	C5	H12	108.774

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

using model chemistry: B3PW91/STO-3G

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	-0.193
2	C	0.057
3	C	-0.052
4	C	-0.225
5	C	-0.225
6	H	0.104
7	H	0.087
8	H	0.090
9	H	0.089
10	H	0.087
11	H	0.090
12	H	0.089

	x	y	z	Total
	-0.540	3.169	0.000	3.214
CHELPG
AIM
ESP

	x	y	z
x	2.758	-0.298	0.000
y	-0.298	4.780	0.000
z	0.000	0.000	3.028

<r²>	131.352
(<r²>)^1/2	11.461

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

using model chemistry: B3PW91/STO-3G

States and conformations

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