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	hartrees
Energy at 0K	-157.241417
Energy at 298.15K	-157.249345
HF Energy	-157.241417
Nuclear repulsion energy	116.552655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3135	21.40
2	A	3133	3047	4.88
3	A	3118	3032	41.24
4	A	3110	3024	35.54
5	A	3101	3016	34.53
6	A	3057	2972	11.32
7	A	3027	2943	35.28
8	A	3007	2924	34.09
9	A	1714	1667	9.60
10	A	1497	1456	3.32
11	A	1487	1446	4.63
12	A	1469	1429	2.92
13	A	1444	1405	1.02
14	A	1400	1362	0.32
15	A	1337	1300	3.87
16	A	1309	1273	3.27
17	A	1283	1248	0.18
18	A	1194	1161	0.49
19	A	1087	1057	3.70
20	A	1037	1008	5.13
21	A	1026	997	7.12
22	A	976	949	2.29
23	A	933	908	32.28
24	A	860	837	1.91
25	A	789	768	2.76
26	A	649	631	8.17
27	A	424	412	0.74
28	A	308	299	0.37
29	A	234	228	0.03
30	A	108	105	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	-0.243	-0.299
C2	0.542	0.516	0.315
C3	-0.722	-0.300	0.338
C4	-1.863	0.022	-0.280
H5	-0.673	-1.240	0.906
H6	1.524	-0.508	-1.349
H7	2.645	0.368	-0.271
H8	1.930	-1.178	0.250
H9	0.803	0.805	1.351
H10	0.364	1.453	-0.240
H11	-1.957	0.947	-0.860
H12	-2.746	-0.621	-0.229

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5371	2.5322	3.6014	2.8658	1.1021	1.1020	1.1031	2.1625	2.1774	3.9132	4.4906
C2	1.5371		1.5044	2.5263	2.2154	2.1877	2.1884	2.1913	1.1064	1.1033	2.7948	3.5208
C3	2.5322	1.5044		1.3381	1.0985	2.8167	3.4859	2.7941	2.1380	2.1423	2.1258	2.1265
C4	3.6014	2.5263	1.3381		2.1017	3.5913	4.5214	4.0136	3.2223	2.6481	1.0951	1.0931
H5	2.8658	2.2154	1.0985	2.1017		3.2322	3.8702	2.6848	2.5605	3.1051	3.0901	2.4430
H6	1.1021	2.1877	2.8167	3.5913	3.2322		1.7856	1.7808	3.0878	2.5347	3.8047	4.4157
H7	1.1020	2.1884	3.4859	4.5214	3.8702	1.7856		1.7814	2.4924	2.5256	4.6757	5.4808
H8	1.1031	2.1913	2.7941	4.0136	2.6848	1.7808	1.7814		2.5318	3.1005	4.5668	4.7330
H9	2.1625	1.1064	2.1380	3.2223	2.5605	3.0878	2.4924	2.5318		1.7730	3.5397	4.1380
H10	2.1774	1.1033	2.1423	2.6481	3.1051	2.5347	2.5256	3.1005	1.7730		2.4561	3.7384
H11	3.9132	2.7948	2.1258	1.0951	3.0901	3.8047	4.6757	4.5668	3.5397	2.4561		1.8645
H12	4.4906	3.5208	2.1265	1.0931	2.4430	4.4157	5.4808	4.7330	4.1380	3.7384	1.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.719	C1	C2	H9	108.684
C1	C2	H10	110.018	C2	C1	H6	110.905
C2	C1	H7	110.968	C2	C1	H8	111.125
C2	C3	C4	125.327	C2	C3	H5	115.791
C3	C2	H9	108.998	C3	C2	H10	109.518
C3	C4	H11	121.446	C3	C4	H12	121.685
C4	C3	H5	118.877	H6	C1	H7	108.214
H6	C1	H8	107.716	H7	C1	H8	107.773
H9	C2	H10	106.716	H11	C4	H12	116.868

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

using model chemistry: TPSSh/cc-pVDZ

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	C	-0.064
2	C	-0.025
3	C	-0.114
4	C	-0.018
5	H	0.004
6	H	0.040
7	H	0.030
8	H	0.033
9	H	0.038
10	H	0.020
11	H	0.025
12	H	0.032

	x	y	z	Total
	0.360	0.038	0.098	0.375
CHELPG
AIM
ESP

	x	y	z
x	8.882	-0.029	0.925
y	-0.029	6.000	-0.624
z	0.925	-0.624	5.508

<r²>	103.475
(<r²>)^1/2	10.172

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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