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	hartrees
Energy at 0K	-210.872446
Energy at 298.15K	-210.879763
HF Energy	-210.020024
Nuclear repulsion energy	159.101247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3027	14.25
2	A'	3191	3022	24.47
3	A'	3113	2948	3.96
4	A'	3103	2939	9.29
5	A'	2384	2258	1.53
6	A'	1544	1462	8.34
7	A'	1534	1453	6.50
8	A'	1458	1381	3.03
9	A'	1385	1311	7.27
10	A'	1221	1156	2.58
11	A'	1150	1089	4.78
12	A'	956	906	0.42
13	A'	787	746	0.93
14	A'	556	526	1.19
15	A'	355	337	0.29
16	A'	293	278	1.10
17	A'	226	214	2.63
18	A"	3193	3025	8.73
19	A"	3187	3019	0.10
20	A"	3102	2938	11.24
21	A"	1523	1443	2.79
22	A"	1521	1440	0.34
23	A"	1438	1362	3.40
24	A"	1360	1288	0.40
25	A"	1164	1102	1.76
26	A"	996	944	0.40
27	A"	953	903	1.75
28	A"	576	546	0.04
29	A"	232	219	0.01
30	A"	191	181	5.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.176	0.000
C2	0.027	-1.084	0.000
C3	-0.446	0.311	0.000
C4	0.027	1.028	1.272
C5	0.027	1.028	-1.272
H6	-1.539	0.272	0.000
H7	-0.358	2.049	1.283
H8	-0.323	0.515	2.169
H9	1.118	1.070	1.304
H10	-0.358	2.049	-1.283
H11	-0.323	0.515	-2.169
H12	1.118	1.070	-1.304

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1565	2.6291	3.4683	3.4683	3.1275	4.4817	3.5329	3.5699	4.4817	3.5329	3.5699
C2	1.1565		1.4726	2.4655	2.4655	2.0715	3.4075	2.7174	2.7442	3.4075	2.7174	2.7442
C3	2.6291	1.4726		1.5351	1.5351	1.0941	2.1623	2.1821	2.1729	2.1623	2.1821	2.1729
C4	3.4683	2.4655	1.5351		2.5443	2.1548	1.0917	1.0907	1.0917	2.7783	3.4967	2.7979
C5	3.4683	2.4655	1.5351	2.5443		2.1548	2.7783	3.4967	2.7979	1.0917	1.0907	1.0917
H6	3.1275	2.0715	1.0941	2.1548	2.1548		2.4899	2.4986	3.0653	2.4899	2.4986	3.0653
H7	4.4817	3.4075	2.1623	1.0917	2.7783	2.4899		1.7721	1.7711	2.5653	3.7774	3.1350
H8	3.5329	2.7174	2.1821	1.0907	3.4967	2.4986	1.7721		1.7694	3.7774	4.3380	3.8008
H9	3.5699	2.7442	2.1729	1.0917	2.7979	3.0653	1.7711	1.7694		3.1350	3.8008	2.6084
H10	4.4817	3.4075	2.1623	2.7783	1.0917	2.4899	2.5653	3.7774	3.1350		1.7721	1.7711
H11	3.5329	2.7174	2.1821	3.4967	1.0907	2.4986	3.7774	4.3380	3.8008	1.7721		1.7694
H12	3.5699	2.7442	2.1729	2.7979	1.0917	3.0653	3.1350	3.8008	2.6084	1.7711	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.525	C2	C3	C4	110.099
C2	C3	C5	110.099	C2	C3	H6	106.689
C3	C4	H7	109.660	C3	C4	H8	111.278
C3	C4	H9	110.490	C3	C5	H10	109.660
C3	C5	H11	111.278	C3	C5	H12	110.490
C4	C3	C5	111.939	C4	C3	H6	108.930
C5	C3	H6	108.930	H7	C4	H8	108.584
H7	C4	H9	108.421	H8	C4	H9	108.336
H10	C5	H11	108.584	H10	C5	H12	108.421
H11	C5	H12	108.336

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

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

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

States and conformations

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