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	hartrees
Energy at 0K	-156.783135
Energy at 298.15K	-156.791238
HF Energy	-156.168959
Nuclear repulsion energy	117.982484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3336	14.38
2	A	3253	3253	3.57
3	A	3241	3241	22.58
4	A	3217	3217	33.87
5	A	3211	3211	35.97
6	A	3179	3179	5.45
7	A	3138	3138	22.90
8	A	3135	3135	27.92
9	A	1796	1796	11.43
10	A	1571	1571	5.77
11	A	1562	1562	5.76
12	A	1549	1549	3.81
13	A	1523	1523	2.48
14	A	1476	1476	2.29
15	A	1411	1411	2.41
16	A	1376	1376	0.96
17	A	1348	1348	0.16
18	A	1254	1254	0.37
19	A	1148	1148	5.23
20	A	1088	1088	8.77
21	A	1074	1074	3.98
22	A	1027	1027	1.68
23	A	1010	1010	47.96
24	A	898	898	1.60
25	A	825	825	2.43
26	A	686	686	10.55
27	A	447	447	0.76
28	A	329	329	0.55
29	A	241	241	0.04
30	A	114	114	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.710	-0.248	-0.290
C2	0.537	0.523	0.302
C3	-0.716	-0.293	0.339
C4	-1.842	0.017	-0.277
H5	-0.668	-1.207	0.911
H6	1.505	-0.530	-1.316
H7	2.615	0.348	-0.276
H8	1.900	-1.156	0.271
H9	0.790	0.829	1.313
H10	0.361	1.428	-0.268
H11	-1.933	0.917	-0.860
H12	-2.708	-0.617	-0.219

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5240	2.5066	3.5617	2.8317	1.0833	1.0833	1.0842	2.1402	2.1521	3.8668	4.4337
C2	1.5240		1.4952	2.5000	2.1941	2.1603	2.1638	2.1630	1.0864	1.0843	2.7578	3.4781
C3	2.5066	1.4952		1.3205	1.0791	2.7803	3.4466	2.7557	2.1158	2.1191	2.0934	2.0938
C4	3.5617	2.5000	1.3205		2.0703	3.5472	4.4685	3.9598	3.1808	2.6164	1.0760	1.0744
H5	2.8317	2.1941	1.0791	2.0703		3.1849	3.8213	2.6476	2.5367	3.0648	3.0405	2.4050
H6	1.0833	2.1603	2.7803	3.5472	3.1849		1.7557	1.7515	3.0455	2.4989	3.7581	4.3545
H7	1.0833	2.1638	3.4466	4.4685	3.8213	1.7557		1.7523	2.4671	2.4991	4.6198	5.4091
H8	1.0842	2.1630	2.7557	3.9598	2.6476	1.7515	1.7523		2.5021	3.0559	4.5021	4.6653
H9	2.1402	1.0864	2.1158	3.1808	2.5367	3.0455	2.4671	2.5021		1.7442	3.4850	4.0834
H10	2.1521	1.0843	2.1191	2.6164	3.0648	2.4989	2.4991	3.0559	1.7442		2.4237	3.6880
H11	3.8668	2.7578	2.0934	1.0760	3.0405	3.7581	4.6198	4.5021	3.4850	2.4237		1.8337
H12	4.4337	3.4781	2.0938	1.0744	2.4050	4.3545	5.4091	4.6653	4.0834	3.6880	1.8337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.237	C1	C2	H9	108.985
C1	C2	H10	110.052	C2	C1	H6	110.763
C2	C1	H7	111.047	C2	C1	H8	110.930
C2	C3	C4	125.098	C2	C3	H5	115.986
C3	C2	H9	109.052	C3	C2	H10	109.433
C3	C4	H11	121.400	C3	C4	H12	121.579
C4	C3	H5	118.912	H6	C1	H7	108.263
H6	C1	H8	107.821	H7	C1	H8	107.890
H9	C2	H10	106.933	H11	C4	H12	117.021

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: CISD/Def2TZVPP

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 CH2CHCH2CH3 (1-Butene)

using model chemistry: CISD/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)